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Merot60.out
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Entering Link 1 = C:\G09W\l1.exe PID= 10840.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
05-Jul-2014
******************************************
%chk=Formamide_rot_recoor.chk
-------------------------------------------
# opt=modredundant rhf/6-311++G(d,p) nosymm
-------------------------------------------
1/18=120,19=15,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=4,6=6,7=1111,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7/30=1/1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-----------------------------------------------
RHF/6-311++G(d,p)(MeHNCHO) Me rot 7123=0 to 180
-----------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N 0. 0. -1.361
C 0. 0. 0.
O 0.994 0. 0.6934
H -0.8591 0. -1.8864
H -1.0232 0. 0.4226
C 1.28046 0. -2.08303
H 2.08664 0. -1.37949
H 1.34338 -0.87365 -2.69758
H 1.34338 0.87365 -2.69758
The following ModRedundant input section has been read:
B 6 7 1.0900 B
B 6 9 1.0900 B
B 6 8 1.0900 B
B 1 6 1.4900 B
X * F
D * 1 6 * R
D 2 1 6 7 S 12 5.0000
Iteration 1 RMS(Cart)= 0.01858184 RMS(Int)= 0.00000722
Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.361 estimate D2E/DX2 !
! R2 R(1,4) 1.007 estimate D2E/DX2 !
! R3 R(1,6) 1.49 estimate D2E/DX2 !
! R4 R(2,3) 1.212 estimate D2E/DX2 !
! R5 R(2,5) 1.107 estimate D2E/DX2 !
! R6 R(6,7) 1.09 estimate D2E/DX2 !
! R7 R(6,8) 1.09 estimate D2E/DX2 !
! R8 R(6,9) 1.09 estimate D2E/DX2 !
! A1 A(2,1,4) 121.4487 estimate D2E/DX2 !
! A2 A(2,1,6) 119.4181 estimate D2E/DX2 !
! A3 A(4,1,6) 119.1332 estimate D2E/DX2 !
! A4 A(1,2,3) 124.8991 estimate D2E/DX2 !
! A5 A(1,2,5) 112.4415 estimate D2E/DX2 !
! A6 A(3,2,5) 122.6594 estimate D2E/DX2 !
! A7 A(1,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(1,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(1,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4713 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 !
! D2 D(4,1,2,5) 0.0 estimate D2E/DX2 !
! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 !
! D4 D(6,1,2,5) 180.0 estimate D2E/DX2 !
! D5 D(2,1,6,7) 0.0 Scan !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of optimizations in scan= 13
Number of steps in this run= 35 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.009914 0.000000 -1.354518
2 6 0 -0.007526 0.000000 0.006479
3 8 0 0.987689 0.000000 0.698135
4 1 0 -0.869934 0.000000 -1.878411
5 1 0 -1.029983 0.000000 0.430874
6 6 0 1.286678 0.000000 -2.088650
7 1 0 2.109184 0.000000 -1.373399
8 1 0 1.349682 -0.889981 -2.714800
9 1 0 1.349682 0.889981 -2.714800
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.361000 0.000000
3 O 2.282235 1.211957 0.000000
4 H 1.007024 2.072814 3.176373 0.000000
5 H 2.056251 1.107036 2.035296 2.314824 0.000000
6 C 1.490000 2.462627 2.802778 2.166836 3.422707
7 H 2.119182 2.526762 2.355632 3.021619 3.620742
8 H 2.119182 3.168508 3.545593 2.533438 4.043530
9 H 2.119182 3.168508 3.545593 2.533438 4.043530
6 7 8 9
6 C 0.000000
7 H 1.090000 0.000000
8 H 1.090000 1.779963 0.000000
9 H 1.090000 1.779963 1.779963 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group CS[SG(C2H3NO),X(H2)]
Deg. of freedom 14
Full point group CS NOp 2
Rotational constants (GHZ): 18.9012850 6.3074613 4.8749407
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 121.2230371693 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.54D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -208.021206758 A.U. after 13 cycles
NFock= 13 Conv=0.67D-08 -V/T= 2.0016
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.52495 -15.59498 -11.35384 -11.26712 -1.38717
Alpha occ. eigenvalues -- -1.22820 -0.96265 -0.81250 -0.74329 -0.64149
Alpha occ. eigenvalues -- -0.62304 -0.58757 -0.55677 -0.53971 -0.43203
Alpha occ. eigenvalues -- -0.39761
Alpha virt. eigenvalues -- 0.03261 0.05072 0.06758 0.06775 0.09551
Alpha virt. eigenvalues -- 0.11558 0.11602 0.12707 0.16146 0.16943
Alpha virt. eigenvalues -- 0.17084 0.18304 0.19432 0.20178 0.23770
Alpha virt. eigenvalues -- 0.23971 0.26628 0.30346 0.30425 0.31386
Alpha virt. eigenvalues -- 0.34152 0.35279 0.36798 0.37590 0.40099
Alpha virt. eigenvalues -- 0.41329 0.43488 0.48082 0.53270 0.57782
Alpha virt. eigenvalues -- 0.62327 0.64057 0.67938 0.74415 0.74901
Alpha virt. eigenvalues -- 0.81826 0.82609 0.83856 0.87394 0.91579
Alpha virt. eigenvalues -- 0.92082 1.02791 1.06217 1.07897 1.10526
Alpha virt. eigenvalues -- 1.21492 1.26161 1.32805 1.38024 1.40108
Alpha virt. eigenvalues -- 1.40876 1.42479 1.53649 1.54627 1.70468
Alpha virt. eigenvalues -- 1.75411 1.75938 1.80320 1.80665 1.84741
Alpha virt. eigenvalues -- 1.90988 1.92464 2.00774 2.01471 2.03061
Alpha virt. eigenvalues -- 2.07603 2.18326 2.23659 2.31169 2.34616
Alpha virt. eigenvalues -- 2.46745 2.57584 2.69183 2.75809 2.77563
Alpha virt. eigenvalues -- 2.78009 2.82298 2.82499 2.88726 2.90712
Alpha virt. eigenvalues -- 2.96094 2.99839 3.13849 3.16978 3.19980
Alpha virt. eigenvalues -- 3.28322 3.30829 3.31004 3.52067 3.77611
Alpha virt. eigenvalues -- 3.80042 3.93668 3.97838 4.07910 4.14188
Alpha virt. eigenvalues -- 4.21902 4.37418 4.38466 5.27991 5.40874
Alpha virt. eigenvalues -- 5.60686 5.74864 6.32995 25.03831 25.08574
Alpha virt. eigenvalues -- 36.98884 51.70662
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 7.152748 0.186436 -0.143991 0.368618 -0.175434 0.120545
2 C 0.186436 4.744205 0.436112 -0.016859 0.427353 -0.060016
3 O -0.143991 0.436112 8.203537 0.004710 -0.020111 -0.015842
4 H 0.368618 -0.016859 0.004710 0.364984 0.001049 -0.023486
5 H -0.175434 0.427353 -0.020111 0.001049 0.649969 0.010100
6 C 0.120545 -0.060016 -0.015842 -0.023486 0.010100 5.051291
7 H -0.059866 0.015846 0.015886 -0.002873 0.004308 0.416013
8 H -0.054645 -0.004088 -0.002249 0.003400 -0.001770 0.416116
9 H -0.054645 -0.004088 -0.002249 0.003400 -0.001770 0.416116
7 8 9
1 N -0.059866 -0.054645 -0.054645
2 C 0.015846 -0.004088 -0.004088
3 O 0.015886 -0.002249 -0.002249
4 H -0.002873 0.003400 0.003400
5 H 0.004308 -0.001770 -0.001770
6 C 0.416013 0.416116 0.416116
7 H 0.466460 -0.023997 -0.023997
8 H -0.023997 0.592313 -0.062942
9 H -0.023997 -0.062942 0.592313
Mulliken charges:
1
1 N -0.339766
2 C 0.275099
3 O -0.475803
4 H 0.297057
5 H 0.106306
6 C -0.330838
7 H 0.192220
8 H 0.137862
9 H 0.137862
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.042708
2 C 0.381404
3 O -0.475803
6 C 0.137107
Electronic spatial extent (au): <R**2>= 383.0586
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.4308 Y= 0.0000 Z= -3.4410 Tot= 4.2130
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.9536 YY= -25.2206 ZZ= -21.8043
XY= 0.0000 XZ= -2.6870 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2941 YY= -1.5611 ZZ= 1.8552
XY= 0.0000 XZ= -2.6870 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -44.2754 YYY= 0.0000 ZZZ= 46.5495 XYY= -13.9943
XXY= 0.0000 XXZ= 12.9885 XZZ= -15.9826 YZZ= 0.0000
YYZ= 19.8287 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -144.4851 YYYY= -31.1633 ZZZZ= -298.7293 XXXY= 0.0000
XXXZ= 45.9834 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 48.2608
ZZZY= 0.0000 XXYY= -30.8613 XXZZ= -70.9792 YYZZ= -56.9194
XXYZ= 0.0000 YYXZ= 14.8005 ZZXY= 0.0000
N-N= 1.212230371693D+02 E-N=-7.308770607991D+02 KE= 2.076944401139D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.023856100 0.000000028 0.003095148
2 6 0.011663263 0.000000004 0.004432475
3 8 -0.032528853 0.000000001 -0.018883532
4 1 0.010544841 0.000000001 0.011247023
5 1 0.010829924 -0.000000003 -0.001923859
6 6 -0.016862977 -0.000000006 0.002034043
7 1 -0.009345188 -0.000000035 -0.004126276
8 1 0.000921483 0.003841568 0.002062492
9 1 0.000921406 -0.003841559 0.002062486
-------------------------------------------------------------------
Cartesian Forces: Max 0.032528853 RMS 0.010435589
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.037488207 RMS 0.011177886
Search for a local minimum.
Step number 1 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.22000 0.22000 0.32916 0.33450 0.34813
Eigenvalues --- 0.34813 0.34813 0.46474 0.52746 0.99038
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-6.84556051D-03 EMin= 2.20767554D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04363870 RMS(Int)= 0.00081643
Iteration 2 RMS(Cart)= 0.00152216 RMS(Int)= 0.00002905
Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002904
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.57192 -0.01639 0.00000 -0.03068 -0.03068 2.54124
R2 1.90300 -0.01486 0.00000 -0.03150 -0.03150 1.87150
R3 2.81569 -0.02220 0.00000 -0.06505 -0.06505 2.75064
R4 2.29027 -0.03749 0.00000 -0.03759 -0.03759 2.25267
R5 2.09200 -0.01074 0.00000 -0.03196 -0.03196 2.06003
R6 2.05980 -0.00976 0.00000 -0.02749 -0.02749 2.03231
R7 2.05980 -0.00427 0.00000 -0.01202 -0.01202 2.04778
R8 2.05980 -0.00427 0.00000 -0.01202 -0.01202 2.04778
A1 2.11968 -0.01187 0.00000 -0.05854 -0.05854 2.06114
A2 2.08424 0.01590 0.00000 0.07010 0.07010 2.15434
A3 2.07927 -0.00403 0.00000 -0.01156 -0.01156 2.06771
A4 2.17990 0.00301 0.00000 0.01328 0.01328 2.19318
A5 1.96247 0.00098 0.00000 0.00825 0.00825 1.97072
A6 2.14081 -0.00399 0.00000 -0.02153 -0.02153 2.11928
A7 1.91063 -0.00608 0.00000 -0.03646 -0.03651 1.87412
A8 1.91063 0.00281 0.00000 0.01682 0.01676 1.92740
A9 1.91063 0.00281 0.00000 0.01682 0.01676 1.92740
A10 1.91063 0.00014 0.00000 0.00081 0.00075 1.91138
A11 1.91063 0.00014 0.00000 0.00081 0.00075 1.91138
A12 1.91063 0.00020 0.00000 0.00119 0.00113 1.91176
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.037488 0.000450 NO
RMS Force 0.011408 0.000300 NO
Maximum Displacement 0.091174 0.001800 NO
RMS Displacement 0.043237 0.001200 NO
Predicted change in Energy=-3.493716D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.036753 0.000000 -1.339354
2 6 0 -0.005872 0.000000 0.004735
3 8 0 0.940156 0.000000 0.730026
4 1 0 -0.821687 0.000000 -1.833197
5 1 0 -1.022920 0.000000 0.397136
6 6 0 1.276269 0.000000 -2.102443
7 1 0 2.087884 0.000000 -1.396841
8 1 0 1.337488 -0.885139 -2.724577
9 1 0 1.337488 0.885139 -2.724577
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.344765 0.000000
3 O 2.257980 1.192064 0.000000
4 H 0.990353 2.010858 3.110339 0.000000
5 H 2.034282 1.090122 1.991101 2.239393 0.000000
6 C 1.455577 2.466594 2.852342 2.115162 3.396198
7 H 2.051937 2.519570 2.416784 2.942110 3.591025
8 H 2.096241 3.168159 3.588263 2.498012 4.012492
9 H 2.096241 3.168159 3.588262 2.498012 4.012492
6 7 8 9
6 C 0.000000
7 H 1.075451 0.000000
8 H 1.083637 1.763363 0.000000
9 H 1.083637 1.763363 1.770279 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.5192583 6.1683545 4.8875160
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.5107422755 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.42D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.019252 0.000000 0.003741
Rot= 0.999989 0.000000 0.004673 0.000000 Ang= 0.54 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -208.024644897 A.U. after 11 cycles
NFock= 11 Conv=0.93D-08 -V/T= 2.0002
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.004563477 -0.000000008 -0.003599686
2 6 0.001451421 -0.000000011 0.001188768
3 8 0.000566313 0.000000003 0.000513047
4 1 -0.002859738 0.000000000 0.000105023
5 1 -0.002050830 0.000000005 -0.000551390
6 6 -0.006839783 0.000000028 0.003645018
7 1 0.003463733 -0.000000007 -0.000135100
8 1 0.000852701 -0.000137678 -0.000582837
9 1 0.000852706 0.000137668 -0.000582844
-------------------------------------------------------------------
Cartesian Forces: Max 0.006839783 RMS 0.002150296
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.003403429 RMS 0.001449911
Search for a local minimum.
Step number 2 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -3.44D-03 DEPred=-3.49D-03 R= 9.84D-01
TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3188D-01
Trust test= 9.84D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02208 0.02208 0.02208 0.15363 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16694
Eigenvalues --- 0.21535 0.22149 0.32036 0.33272 0.34806
Eigenvalues --- 0.34813 0.35936 0.47608 0.53545 0.99728
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-2.29495109D-04 EMin= 2.20767554D-02
Quartic linear search produced a step of -0.01087.
Iteration 1 RMS(Cart)= 0.01152699 RMS(Int)= 0.00011413
Iteration 2 RMS(Cart)= 0.00010655 RMS(Int)= 0.00002178
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002178
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54124 0.00115 0.00033 0.00078 0.00112 2.54236
R2 1.87150 0.00243 0.00034 0.00375 0.00409 1.87559
R3 2.75064 -0.00265 0.00071 -0.01076 -0.01006 2.74059
R4 2.25267 0.00076 0.00041 -0.00091 -0.00051 2.25217
R5 2.06003 0.00171 0.00035 0.00371 0.00406 2.06409
R6 2.03231 0.00253 0.00030 0.00593 0.00623 2.03854
R7 2.04778 0.00050 0.00013 0.00087 0.00100 2.04877
R8 2.04778 0.00050 0.00013 0.00087 0.00100 2.04877
A1 2.06114 -0.00185 0.00064 -0.01336 -0.01273 2.04841
A2 2.15434 0.00086 -0.00076 0.00705 0.00629 2.16063
A3 2.06771 0.00099 0.00013 0.00631 0.00644 2.07415
A4 2.19318 0.00095 -0.00014 0.00489 0.00474 2.19792
A5 1.97072 -0.00177 -0.00009 -0.00973 -0.00982 1.96091
A6 2.11928 0.00081 0.00023 0.00484 0.00507 2.12436
A7 1.87412 0.00340 0.00040 0.01934 0.01969 1.89381
A8 1.92740 0.00046 -0.00018 0.00358 0.00336 1.93075
A9 1.92740 0.00046 -0.00018 0.00358 0.00336 1.93075
A10 1.91138 -0.00143 -0.00001 -0.00877 -0.00882 1.90257
A11 1.91138 -0.00143 -0.00001 -0.00877 -0.00882 1.90257
A12 1.91176 -0.00142 -0.00001 -0.00873 -0.00878 1.90298
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.003403 0.000450 NO
RMS Force 0.001480 0.000300 NO
Maximum Displacement 0.030736 0.001800 NO
RMS Displacement 0.011567 0.001200 NO
Predicted change in Energy=-1.152030D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041477 0.000000 -1.336694
2 6 0 -0.005999 0.000000 0.007824
3 8 0 0.933738 0.000000 0.740813
4 1 0 -0.823325 0.000000 -1.823738
5 1 0 -1.030231 0.000000 0.387297
6 6 0 1.274406 0.000000 -2.100322
7 1 0 2.104149 0.000000 -1.410955
8 1 0 1.335672 -0.882815 -2.726658
9 1 0 1.335672 0.882815 -2.726658
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.345356 0.000000
3 O 2.261010 1.191796 0.000000
4 H 0.992519 2.005653 3.108729 0.000000
5 H 2.029951 1.092269 1.995533 2.220695 0.000000
6 C 1.450256 2.466519 2.861486 2.115886 3.391106
7 H 2.064008 2.542766 2.449483 2.956432 3.613592
8 H 2.094350 3.171251 3.600593 2.501178 4.009186
9 H 2.094350 3.171251 3.600593 2.501178 4.009186
6 7 8 9
6 C 0.000000
7 H 1.078749 0.000000
8 H 1.084164 1.760964 0.000000
9 H 1.084164 1.760964 1.765630 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6388424 6.1354987 4.8727847
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4467693879 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.40D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.003666 0.000000 0.005362
Rot= 1.000000 0.000000 0.000729 0.000000 Ang= -0.08 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -208.024764730 A.U. after 10 cycles
NFock= 10 Conv=0.67D-08 -V/T= 2.0002
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001073830 -0.000000006 -0.000997462
2 6 0.000122499 0.000000041 0.001108577
3 8 0.000231271 -0.000000016 -0.000082671
4 1 -0.000181984 -0.000000002 -0.000135234
5 1 -0.000448777 -0.000000014 0.000042680
6 6 -0.001568261 -0.000000004 0.000381379
7 1 0.000055930 0.000000001 0.000201177
8 1 0.000357748 -0.000339323 -0.000259225
9 1 0.000357744 0.000339321 -0.000259219
-------------------------------------------------------------------
Cartesian Forces: Max 0.001568261 RMS 0.000508304
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.001071272 RMS 0.000369191
Search for a local minimum.
Step number 3 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -1.20D-04 DEPred=-1.15D-04 R= 1.04D+00
TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 7.2634D-01 1.0423D-01
Trust test= 1.04D+00 RLast= 3.47D-02 DXMaxT set to 4.32D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.02208 0.02208 0.02208 0.13366 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.19009
Eigenvalues --- 0.21689 0.22517 0.30278 0.33234 0.34813
Eigenvalues --- 0.35016 0.35809 0.47492 0.53330 0.99748
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.27891056D-05 EMin= 2.20767554D-02
Quartic linear search produced a step of 0.04442.
Iteration 1 RMS(Cart)= 0.00197207 RMS(Int)= 0.00000607
Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000259
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000259
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54236 0.00107 0.00005 0.00204 0.00209 2.54444
R2 1.87559 0.00022 0.00018 0.00045 0.00063 1.87622
R3 2.74059 -0.00071 -0.00045 -0.00254 -0.00298 2.73760
R4 2.25217 0.00013 -0.00002 0.00002 -0.00001 2.25216
R5 2.06409 0.00044 0.00018 0.00133 0.00151 2.06560
R6 2.03854 0.00017 0.00028 0.00050 0.00077 2.03931
R7 2.04877 0.00045 0.00004 0.00131 0.00136 2.05013
R8 2.04877 0.00045 0.00004 0.00131 0.00136 2.05013
A1 2.04841 0.00005 -0.00057 -0.00007 -0.00063 2.04778
A2 2.16063 -0.00004 0.00028 0.00012 0.00040 2.16102
A3 2.07415 -0.00001 0.00029 -0.00005 0.00024 2.07438
A4 2.19792 -0.00023 0.00021 -0.00100 -0.00079 2.19713
A5 1.96091 0.00000 -0.00044 -0.00031 -0.00075 1.96016
A6 2.12436 0.00024 0.00023 0.00132 0.00154 2.12590
A7 1.89381 -0.00053 0.00087 -0.00334 -0.00247 1.89133
A8 1.93075 0.00051 0.00015 0.00341 0.00355 1.93431
A9 1.93075 0.00051 0.00015 0.00341 0.00355 1.93431
A10 1.90257 -0.00028 -0.00039 -0.00193 -0.00233 1.90024
A11 1.90257 -0.00028 -0.00039 -0.00193 -0.00233 1.90024
A12 1.90298 0.00005 -0.00039 0.00022 -0.00018 1.90280
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.001071 0.000450 NO
RMS Force 0.000377 0.000300 NO
Maximum Displacement 0.005282 0.001800 NO
RMS Displacement 0.001973 0.001200 NO
Predicted change in Energy=-6.608924D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041471 0.000000 -1.337128
2 6 0 -0.005547 0.000000 0.008511
3 8 0 0.935040 0.000000 0.740404
4 1 0 -0.824110 0.000000 -1.823470
5 1 0 -1.030671 0.000000 0.387870
6 6 0 1.272474 0.000000 -2.100867
7 1 0 2.101354 0.000000 -1.409823
8 1 0 1.337774 -0.883343 -2.727293
9 1 0 1.337774 0.883343 -2.727293
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.346460 0.000000
3 O 2.261549 1.191793 0.000000
4 H 0.992854 2.006540 3.109350 0.000000
5 H 2.031036 1.093066 1.997073 2.220967 0.000000
6 C 1.448677 2.466336 2.861238 2.114855 3.390913
7 H 2.061165 2.539823 2.446174 2.954563 3.611272
8 H 2.096009 3.173237 3.601030 2.504183 4.011741
9 H 2.096009 3.173236 3.601030 2.504183 4.011741
6 7 8 9
6 C 0.000000
7 H 1.079159 0.000000
8 H 1.084882 1.760419 0.000000
9 H 1.084882 1.760419 1.766686 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6432486 6.1347312 4.8727227
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4384726256 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.40D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= 0.000846 0.000000 0.000281
Rot= 1.000000 0.000000 -0.000261 0.000000 Ang= -0.03 deg.
Keep R1 ints in memory in canonical form, NReq=30190431.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -208.024770544 A.U. after 9 cycles
NFock= 9 Conv=0.87D-08 -V/T= 2.0003
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000297892 0.000000033 -0.000339279
2 6 0.000110650 -0.000000162 0.000335784
3 8 -0.000188963 0.000000061 -0.000131545
4 1 0.000074091 0.000000006 0.000054917
5 1 0.000153586 0.000000055 -0.000042556
6 6 0.000218332 0.000000007 0.000162323
7 1 0.000039409 -0.000000001 -0.000059919
8 1 -0.000054609 0.000015605 0.000010139
9 1 -0.000054604 -0.000015605 0.000010135
-------------------------------------------------------------------
Cartesian Forces: Max 0.000339279 RMS 0.000136297
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000229917 RMS 0.000089764
Search for a local minimum.
Step number 4 out of a maximum of 35 on scan point 1 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -5.81D-06 DEPred=-6.61D-06 R= 8.80D-01
TightC=F SS= 1.41D+00 RLast= 8.16D-03 DXNew= 7.2634D-01 2.4484D-02
Trust test= 8.80D-01 RLast= 8.16D-03 DXMaxT set to 4.32D-01
ITU= 1 1 1 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.13782 0.15998
Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.19763
Eigenvalues --- 0.21784 0.23264 0.30354 0.33751 0.34813
Eigenvalues --- 0.35197 0.35868 0.47808 0.50782 1.00654
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-3.25711505D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.89220 0.10780
Iteration 1 RMS(Cart)= 0.00033990 RMS(Int)= 0.00000016
Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54444 0.00016 -0.00022 0.00054 0.00032 2.54476
R2 1.87622 -0.00009 -0.00007 -0.00012 -0.00018 1.87604
R3 2.73760 0.00006 0.00032 -0.00017 0.00015 2.73775
R4 2.25216 -0.00023 0.00000 -0.00020 -0.00020 2.25196
R5 2.06560 -0.00016 -0.00016 -0.00025 -0.00042 2.06518
R6 2.03931 -0.00001 -0.00008 0.00004 -0.00004 2.03927
R7 2.05013 -0.00002 -0.00015 0.00012 -0.00003 2.05010
R8 2.05013 -0.00002 -0.00015 0.00012 -0.00003 2.05010
A1 2.04778 0.00006 0.00007 0.00023 0.00030 2.04808
A2 2.16102 -0.00014 -0.00004 -0.00057 -0.00062 2.16041
A3 2.07438 0.00008 -0.00003 0.00034 0.00032 2.07470
A4 2.19713 0.00001 0.00009 -0.00010 -0.00001 2.19711
A5 1.96016 0.00001 0.00008 0.00002 0.00010 1.96026
A6 2.12590 -0.00002 -0.00017 0.00008 -0.00009 2.12581
A7 1.89133 0.00018 0.00027 0.00052 0.00078 1.89212
A8 1.93431 -0.00010 -0.00038 -0.00010 -0.00048 1.93383
A9 1.93431 -0.00010 -0.00038 -0.00010 -0.00048 1.93383
A10 1.90024 0.00003 0.00025 -0.00009 0.00016 1.90040
A11 1.90024 0.00003 0.00025 -0.00009 0.00016 1.90040
A12 1.90280 -0.00003 0.00002 -0.00014 -0.00012 1.90268
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000230 0.000450 YES
RMS Force 0.000092 0.000300 YES
Maximum Displacement 0.000705 0.001800 YES
RMS Displacement 0.000340 0.001200 YES
Predicted change in Energy=-2.860584D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3465 -DE/DX = 0.0002 !
! R2 R(1,4) 0.9929 -DE/DX = -0.0001 !
! R3 R(1,6) 1.4487 -DE/DX = 0.0001 !
! R4 R(2,3) 1.1918 -DE/DX = -0.0002 !
! R5 R(2,5) 1.0931 -DE/DX = -0.0002 !
! R6 R(6,7) 1.0792 -DE/DX = 0.0 !
! R7 R(6,8) 1.0849 -DE/DX = 0.0 !
! R8 R(6,9) 1.0849 -DE/DX = 0.0 !
! A1 A(2,1,4) 117.3291 -DE/DX = 0.0001 !
! A2 A(2,1,6) 123.8175 -DE/DX = -0.0001 !
! A3 A(4,1,6) 118.8535 -DE/DX = 0.0001 !
! A4 A(1,2,3) 125.8862 -DE/DX = 0.0 !
! A5 A(1,2,5) 112.3087 -DE/DX = 0.0 !
! A6 A(3,2,5) 121.8051 -DE/DX = 0.0 !
! A7 A(1,6,7) 108.3655 -DE/DX = 0.0002 !
! A8 A(1,6,8) 110.8277 -DE/DX = -0.0001 !
! A9 A(1,6,9) 110.8277 -DE/DX = -0.0001 !
! A10 A(7,6,8) 108.8758 -DE/DX = 0.0 !
! A11 A(7,6,9) 108.8758 -DE/DX = 0.0 !
! A12 A(8,6,9) 109.0225 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -180.0 -DE/DX = 0.0 !
! D2 D(4,1,2,5) 0.0 -DE/DX = 0.0 !
! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(6,1,2,5) 180.0 -DE/DX = 0.0 !
! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Iteration 1 RMS(Cart)= 0.04639593 RMS(Int)= 0.00108383
Iteration 2 RMS(Cart)= 0.00117588 RMS(Int)= 0.00000048
Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.041393 -0.014761 -1.337183
2 6 0 -0.005759 0.014516 0.008302
3 8 0 0.934422 0.052921 0.739533
4 1 0 -0.823674 -0.045881 -1.823246
5 1 0 -1.030400 -0.000773 0.388023
6 6 0 1.272679 -0.003319 -2.100529
7 1 0 2.101389 -0.057750 -1.411460
8 1 0 1.317709 -0.854367 -2.771818
9 1 0 1.357801 0.909414 -2.680712
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.346629 0.000000
3 O 2.261599 1.191685 0.000000
4 H 0.992757 2.006788 3.109421 0.000000
5 H 2.031077 1.092845 1.996738 2.221370 0.000000
6 C 1.448756 2.466149 2.860688 2.115040 3.390733
7 H 2.061783 2.541853 2.449660 2.953929 3.612407
8 H 2.095733 3.199311 3.646871 2.477692 4.028254
9 H 2.095733 3.144984 3.551183 2.531139 3.993629
6 7 8 9
6 C 0.000000
7 H 1.079138 0.000000
8 H 1.084868 1.760490 0.000000
9 H 1.084868 1.760490 1.766587 0.000000
Symmetry turned off by external request.
Stoichiometry C2H5NO
Framework group C1[X(C2H5NO)]
Deg. of freedom 21
Full point group C1 NOp 1
Rotational constants (GHZ): 20.6370810 6.1362768 4.8733263
Standard basis: 6-311++G(d,p) (5D, 7F)
123 basis functions, 189 primitive gaussians, 127 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 122.4396229520 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 123 RedAO= T EigKep= 4.41D-04 NBF= 123
NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123
Initial guess from the checkpoint file: "Formamide_rot_recoor.chk"
B after Tr= -0.000446 0.029313 -0.000494
Rot= 0.999945 0.008170 0.000035 -0.006514 Ang= 1.20 deg.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Keep R1 ints in memory in canonical form, NReq=30190431.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -208.024770703 A.U. after 12 cycles
NFock= 12 Conv=0.37D-08 -V/T= 2.0003
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000128959 -0.000953825 -0.000080682
2 6 0.000029587 0.000145644 0.000050906
3 8 -0.000010872 0.000017735 -0.000078811
4 1 0.000003281 0.000181944 0.000014687
5 1 0.000000090 -0.000054754 -0.000006972
6 6 0.000080132 0.000496093 0.000087564
7 1 0.000047389 0.000075873 -0.000020438
8 1 -0.000462274 0.000059535 0.000278480
9 1 0.000441626 0.000031755 -0.000244733
-------------------------------------------------------------------
Cartesian Forces: Max 0.000953825 RMS 0.000259627
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000965063 RMS 0.000280041
Search for a local minimum.
Step number 1 out of a maximum of 35 on scan point 2 out of 13
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02208 0.02208 0.02208 0.13782 0.15998
Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.19763
Eigenvalues --- 0.21784 0.23264 0.30354 0.33751 0.34813
Eigenvalues --- 0.35197 0.35868 0.47808 0.50782 1.00654
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
RFO step: Lambda=-1.41817495D-05 EMin= 2.20767554D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00404875 RMS(Int)= 0.00001407
Iteration 2 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000541
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.54476 -0.00003 0.00000 -0.00006 -0.00006 2.54470
R2 1.87604 -0.00002 0.00000 -0.00004 -0.00004 1.87600
R3 2.73775 0.00004 0.00000 0.00013 0.00013 2.73788
R4 2.25196 -0.00006 0.00000 -0.00005 -0.00005 2.25191
R5 2.06518 0.00000 0.00000 0.00001 0.00001 2.06519
R6 2.03927 0.00002 0.00000 0.00004 0.00004 2.03931
R7 2.05010 -0.00024 0.00000 -0.00067 -0.00067 2.04943
R8 2.05010 0.00019 0.00000 0.00056 0.00056 2.05067
A1 2.04808 0.00005 0.00000 0.00021 0.00020 2.04827
A2 2.16041 -0.00011 0.00000 -0.00051 -0.00052 2.15989
A3 2.07470 0.00007 0.00000 0.00029 0.00028 2.07498
A4 2.19711 -0.00008 0.00000 -0.00038 -0.00038 2.19673
A5 1.96026 0.00003 0.00000 0.00016 0.00016 1.96042
A6 2.12581 0.00005 0.00000 0.00022 0.00022 2.12604
A7 1.89212 0.00009 0.00000 0.00041 0.00041 1.89253
A8 1.93383 -0.00097 0.00000 -0.00598 -0.00598 1.92785
A9 1.93383 0.00090 0.00000 0.00569 0.00569 1.93952
A10 1.90040 0.00008 0.00000 0.00051 0.00051 1.90091
A11 1.90040 -0.00009 0.00000 -0.00058 -0.00058 1.89982
A12 1.90268 -0.00001 0.00000 -0.00005 -0.00005 1.90263
D1 -3.14159 0.00013 0.00000 0.00607 0.00607 -3.13552
D2 0.00000 0.00017 0.00000 0.00762 0.00762 0.00761
D3 0.00000 -0.00010 0.00000 -0.00444 -0.00444 -0.00444
D4 3.14159 -0.00006 0.00000 -0.00290 -0.00290 3.13870
D5 0.08727 0.00000 0.00000 0.00000 0.00000 0.08727
Item Value Threshold Converged?
Maximum Force 0.000965 0.000450 NO
RMS Force 0.000286 0.000300 YES
Maximum Displacement 0.009536 0.001800 NO
RMS Displacement 0.004049 0.001200 NO
Predicted change in Energy=-7.090310D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad