diff --git a/.conan_test_package/conanfile.py b/.conan_test_package/conanfile.py index a850e28..6c67c2f 100644 --- a/.conan_test_package/conanfile.py +++ b/.conan_test_package/conanfile.py @@ -1,6 +1,6 @@ __copyright__ = """This file is part of SCINE Utilities. This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/CHANGELOG.rst b/CHANGELOG.rst index aa4dd31..c64cb9a 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -8,12 +8,32 @@ It is intended that only the first two groups (``New Features and Feature Update ``Important Technical Changes``) are important for the average user, while the last one is mainly aimed at developers and users that link deeply into the code. -Release 8.0.0 +Release 9.0.0 ------------- New Features and Feature Updates ................................ +- Enable calculation of 57-Fe Mössbauer parameters with Orca. +- Enable DLPNO-CCSD(T)-F12 calculations with Orca. +- Added a MRCC calculator (requires MRCC executables at the `MRCC_BINARY_PATH` path + environment variable). + - Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] +- Added transition state optimizer for QM/MM +- Molecular trajectories in the PDB file format can now be read. + +Important Technical Changes +........................... +- Improve support for compilation on Windows (MSVC) + +Other +..... +- Update address in license +Release 8.0.0 +------------- + +New Features and Feature Updates +................................ - Turbomole calculator can now calculate Hessians numerically. - The DFT grid for the Turbomole calculator can now be varied. - The cavity construction for implicit solvation with the Turbomole calculator can now be modified by setting the points and segments per atom. diff --git a/CMakeLists.txt b/CMakeLists.txt index 4823c47..e3e82cc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.9) # tree must then provide a properly namespaced target with the same name as # your project. project(UtilsOS - VERSION 8.0.0 + VERSION 9.0.0 DESCRIPTION "Utilities to be used (statically linked) in all other SCINE modules." ) diff --git a/CONTRIBUTING.rst b/CONTRIBUTING.rst index 5f5993f..edea67e 100644 --- a/CONTRIBUTING.rst +++ b/CONTRIBUTING.rst @@ -31,3 +31,4 @@ Further Contributors (https://github.com/qcscine/utilities/pull/1) - Sebastian Ehlert (`@awvwgk `_), University of Bonn (https://github.com/qcscine/utilities/issues/4) +- Juuso Lehtivarjo, NMR Solutions Ltd. diff --git a/LICENSE.txt b/LICENSE.txt index c548b5d..93f9876 100644 --- a/LICENSE.txt +++ b/LICENSE.txt @@ -1,4 +1,4 @@ -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: diff --git a/README.rst b/README.rst index 142c90a..a860c92 100644 --- a/README.rst +++ b/README.rst @@ -44,7 +44,7 @@ commands:: git submodule update mkdir build cd build - cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst .. + cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst -DSCINE_BUILD_PYTHON_BINDINGS=ON .. make -j 4 make UtilsOSDocumentation make test diff --git a/conanfile.py b/conanfile.py index 3beff91..e5d0224 100644 --- a/conanfile.py +++ b/conanfile.py @@ -1,6 +1,6 @@ __copyright__ = """This file is part of SCINE Utilities. This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -12,7 +12,7 @@ class ScineUtilsConan(ScineConan): name = "scine_utilities" - version = "8.0.0" + version = "9.0.0" url = "https://github.com/qcscine/utilities" description = """ Functionality which is used in most SCINE modules. It is vital for the correct diff --git a/dev b/dev index 28fc95a..518ab3c 160000 --- a/dev +++ b/dev @@ -1 +1 @@ -Subproject commit 28fc95a4c4d454eec3809fe734d6eebe703a9ca8 +Subproject commit 518ab3c7f8a0a724081fcd7ed518c669724bcd37 diff --git a/src/Utils/CMakeLists.txt b/src/Utils/CMakeLists.txt index c1acb14..f3fceb3 100644 --- a/src/Utils/CMakeLists.txt +++ b/src/Utils/CMakeLists.txt @@ -44,6 +44,10 @@ set_target_properties(UtilsOS PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS ON ) +if(MSVC) + target_compile_options(UtilsOS PRIVATE /bigobj /MP /openmp-) +endif() + target_link_libraries(UtilsOS PUBLIC Boost::boost @@ -58,6 +62,10 @@ target_link_libraries(UtilsOS symspg_objects ) +if(MSVC) + target_compile_definitions(UtilsOS PUBLIC BOOST_ALL_NO_LIB) +endif() + target_include_directories(UtilsOS PUBLIC $ @@ -77,6 +85,10 @@ set_target_properties(UtilsOSModule PROPERTIES PREFIX "" ) +if(MSVC) + target_compile_options(UtilsOSModule PRIVATE /bigobj /MP /openmp-) +endif() + # -- Define Install # Headers install( @@ -125,6 +137,10 @@ if(SCINE_BUILD_TESTS) COPY ${CMAKE_CURRENT_SOURCE_DIR}/Tests/Resources DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + + if(MSVC) + target_compile_options(UtilsOS_tests PRIVATE /bigobj /MP /openmp-) + endif() endif() # Python bindings diff --git a/src/Utils/Module/Cp2kModule.cpp b/src/Utils/Module/Cp2kModule.cpp index e275d59..4b01eba 100644 --- a/src/Utils/Module/Cp2kModule.cpp +++ b/src/Utils/Module/Cp2kModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/Cp2kModule.h b/src/Utils/Module/Cp2kModule.h index 9a72b03..01c8a64 100644 --- a/src/Utils/Module/Cp2kModule.h +++ b/src/Utils/Module/Cp2kModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_CP2K_MODULE_H @@ -41,4 +41,4 @@ std::vector> moduleFactory(); } // namespace Utils } // namespace Scine -#endif // SCINE_CP2K_MODULE_H \ No newline at end of file +#endif // SCINE_CP2K_MODULE_H diff --git a/src/Utils/Module/GaussianModule.cpp b/src/Utils/Module/GaussianModule.cpp index 2530cfe..b7ffd7e 100644 --- a/src/Utils/Module/GaussianModule.cpp +++ b/src/Utils/Module/GaussianModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/GaussianModule.h b/src/Utils/Module/GaussianModule.h index cbbe2ce..7346489 100644 --- a/src/Utils/Module/GaussianModule.h +++ b/src/Utils/Module/GaussianModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_GAUSSIAN_MODULE_H diff --git a/src/Utils/Module/LennardJonesModule.cpp b/src/Utils/Module/LennardJonesModule.cpp index d165632..5819a11 100644 --- a/src/Utils/Module/LennardJonesModule.cpp +++ b/src/Utils/Module/LennardJonesModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/LennardJonesModule.h b/src/Utils/Module/LennardJonesModule.h index aa68e7e..3f98291 100644 --- a/src/Utils/Module/LennardJonesModule.h +++ b/src/Utils/Module/LennardJonesModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_LENNARDJONES_MODULE_H diff --git a/src/Utils/Module/ModuleFactory.cpp b/src/Utils/Module/ModuleFactory.cpp index c20043e..aca1e0b 100644 --- a/src/Utils/Module/ModuleFactory.cpp +++ b/src/Utils/Module/ModuleFactory.cpp @@ -1,13 +1,14 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Cp2kModule.h" #include "GaussianModule.h" #include "LennardJonesModule.h" +#include "MrccModule.h" #include "OrcaModule.h" #include "TestModule.h" #include "TurbomoleModule.h" @@ -16,8 +17,8 @@ namespace Scine { namespace Utils { std::vector> moduleFactory() { - return {Cp2kModule::make(), OrcaModule::make(), GaussianModule::make(), - TurbomoleModule::make(), TestModule::make(), LennardJonesModule::make()}; + return {Cp2kModule::make(), OrcaModule::make(), GaussianModule::make(), TurbomoleModule::make(), + TestModule::make(), LennardJonesModule::make(), MrccModule::make()}; } } // namespace Utils diff --git a/src/Utils/Module/MrccModule.cpp b/src/Utils/Module/MrccModule.cpp new file mode 100644 index 0000000..290d962 --- /dev/null +++ b/src/Utils/Module/MrccModule.cpp @@ -0,0 +1,65 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccModule.h" +#include +#include +#include +#include +#include + +namespace Scine { +namespace Utils { + +using MrccInterfaceModelMap = + boost::mpl::map>>; + +std::string MrccModule::name() const noexcept { + return "MRCC"; +} + +bool MrccModule::mrccFound() { + return std::getenv(ExternalQC::MrccCalculator::binaryEnvVariable) != nullptr; +} + +boost::any MrccModule::get(const std::string& interface, const std::string& model) const { + boost::any resolved = Scine::Core::DerivedModule::resolve(interface, model); + // Throw an exception if we could not match an interface or model + if (resolved.empty()) { + throw Scine::Core::ClassNotImplementedError(); + } + return resolved; +} + +bool MrccModule::has(const std::string& interface, const std::string& model) const noexcept { + return Scine::Core::DerivedModule::has(interface, model) && mrccFound(); +} + +std::vector MrccModule::announceInterfaces() const noexcept { + return Scine::Core::DerivedModule::announceInterfaces(); +} + +std::vector MrccModule::announceModels(const std::string& interface) const noexcept { + auto models = Scine::Core::DerivedModule::announceModels(interface); + + if (interface == Scine::Core::Calculator::interface && !mrccFound()) { + auto mrccModels = {ExternalQC::MrccHFCalculator::model, ExternalQC::MrccDFTCalculator::model, + ExternalQC::MrccMP2Calculator::model, ExternalQC::MrccCCCalculator::model}; + for (const auto& mrccModel : mrccModels) { + models.erase(std::remove(std::begin(models), std::end(models), mrccModel), std::end(models)); + } + } + return models; +} + +std::shared_ptr MrccModule::make() { + return std::make_shared(); +} + +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Module/MrccModule.h b/src/Utils/Module/MrccModule.h new file mode 100644 index 0000000..2495a4e --- /dev/null +++ b/src/Utils/Module/MrccModule.h @@ -0,0 +1,43 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILS_MRCCMODULE_H +#define UTILS_MRCCMODULE_H + +#include "Core/Module.h" + +namespace Scine { +namespace Utils { +/** + * @class + * @brief MRCC module provided by OSUtils. + */ +class MrccModule : public Core::Module { + public: + std::string name() const noexcept final; + + boost::any get(const std::string& interface, const std::string& model) const final; + + bool has(const std::string& interface, const std::string& model) const noexcept final; + + std::vector announceInterfaces() const noexcept final; + + std::vector announceModels(const std::string& interface) const noexcept final; + + static std::shared_ptr make(); + + static bool mrccFound(); +}; + +// Shared library entry point creating pointers to all contained modules +std::vector> moduleFactory(); + +} // namespace Utils +} // namespace Scine + +#endif // UTILS_MRCCMODULE_H diff --git a/src/Utils/Module/OrcaModule.cpp b/src/Utils/Module/OrcaModule.cpp index 78577b4..0245973 100644 --- a/src/Utils/Module/OrcaModule.cpp +++ b/src/Utils/Module/OrcaModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/OrcaModule.h b/src/Utils/Module/OrcaModule.h index 9ba9c0c..4586fdc 100644 --- a/src/Utils/Module/OrcaModule.h +++ b/src/Utils/Module/OrcaModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_ORCA_MODULE_H @@ -41,4 +41,4 @@ std::vector> moduleFactory(); } // namespace Utils } // namespace Scine -#endif // SCINE_ORCA_MODULE_H \ No newline at end of file +#endif // SCINE_ORCA_MODULE_H diff --git a/src/Utils/Module/TestModule.cpp b/src/Utils/Module/TestModule.cpp index 51cafa8..3f065c1 100644 --- a/src/Utils/Module/TestModule.cpp +++ b/src/Utils/Module/TestModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/TestModule.h b/src/Utils/Module/TestModule.h index 75946db..dbba4e1 100644 --- a/src/Utils/Module/TestModule.h +++ b/src/Utils/Module/TestModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_TEST_MODULE_H diff --git a/src/Utils/Module/TurbomoleModule.cpp b/src/Utils/Module/TurbomoleModule.cpp index 590730d..271cea2 100644 --- a/src/Utils/Module/TurbomoleModule.cpp +++ b/src/Utils/Module/TurbomoleModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Module/TurbomoleModule.h b/src/Utils/Module/TurbomoleModule.h index 833b5d0..4ca8450 100644 --- a/src/Utils/Module/TurbomoleModule.h +++ b/src/Utils/Module/TurbomoleModule.h @@ -2,7 +2,7 @@ * @file * @brief Default module that is always loaded by Core * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_TURBOMOLE_MODULE_H @@ -41,4 +41,4 @@ std::vector> moduleFactory(); } // namespace Utils } // namespace Scine -#endif // SCINE_TURBOMOLE_MODULE_H \ No newline at end of file +#endif // SCINE_TURBOMOLE_MODULE_H diff --git a/src/Utils/Python/AdiabaticModeLocalizerPython.cpp b/src/Utils/Python/AdiabaticModeLocalizerPython.cpp index c2f09ed..f0c5dc4 100644 --- a/src/Utils/Python/AdiabaticModeLocalizerPython.cpp +++ b/src/Utils/Python/AdiabaticModeLocalizerPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/AtomCollectionPython.cpp b/src/Utils/Python/AtomCollectionPython.cpp index fc1d609..349c0c5 100644 --- a/src/Utils/Python/AtomCollectionPython.cpp +++ b/src/Utils/Python/AtomCollectionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -26,6 +26,14 @@ void init_atom_collection(pybind11::module& m) { atom_collection.def("set_element", &AtomCollection::setElement, "Set an element type"); atom_collection.def("get_element", &AtomCollection::getElement, "Get an element type"); + atom_collection.def_property("residues", &AtomCollection::getResidues, &AtomCollection::setResidues, + "The residue information (residue label, chain label, residue index)"); + + atom_collection.def("set_residue_info", &AtomCollection::setResidueInformation, + "Set the residue information (residue label, chain label, residue index)"); + atom_collection.def("get_residue_info", &AtomCollection::getResidueInformation, + "Get the residue information (residue label, chain label, residue index)"); + atom_collection.def_property("positions", &AtomCollection::getPositions, &AtomCollection::setPositions, "All positions of the collection"); @@ -38,6 +46,9 @@ void init_atom_collection(pybind11::module& m) { atom_collection.def("resize", &AtomCollection::resize, "Resize the collection. Does not preserve contained data."); atom_collection.def("at", &AtomCollection::at, "Access a particular atom"); atom_collection.def("push_back", &AtomCollection::push_back, "Add a new atom"); + atom_collection.def("append", &AtomCollection::push_back, "Add a new atom"); + atom_collection.def("swap_indices", &AtomCollection::swapIndices, pybind11::arg("i"), pybind11::arg("j"), + "Swap two atoms by the specified indices"); // Comparison operators atom_collection.def(pybind11::self == pybind11::self); diff --git a/src/Utils/Python/AtomPython.cpp b/src/Utils/Python/AtomPython.cpp index b4e9593..265f31b 100644 --- a/src/Utils/Python/AtomPython.cpp +++ b/src/Utils/Python/AtomPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/AtomicGtosPython.cpp b/src/Utils/Python/AtomicGtosPython.cpp index b1e0348..2327457 100644 --- a/src/Utils/Python/AtomicGtosPython.cpp +++ b/src/Utils/Python/AtomicGtosPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/AtomicSecondDerivativeCollectionPython.cpp b/src/Utils/Python/AtomicSecondDerivativeCollectionPython.cpp index d1712cc..3ec6196 100644 --- a/src/Utils/Python/AtomicSecondDerivativeCollectionPython.cpp +++ b/src/Utils/Python/AtomicSecondDerivativeCollectionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/AtomsOrbitalIndicesPython.cpp b/src/Utils/Python/AtomsOrbitalIndicesPython.cpp index 0fdcc9b..e11ba75 100644 --- a/src/Utils/Python/AtomsOrbitalIndicesPython.cpp +++ b/src/Utils/Python/AtomsOrbitalIndicesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/BSplinesPython.cpp b/src/Utils/Python/BSplinesPython.cpp index 06da714..ad0c016 100644 --- a/src/Utils/Python/BSplinesPython.cpp +++ b/src/Utils/Python/BSplinesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Bonds/BondDetectorPython.cpp b/src/Utils/Python/Bonds/BondDetectorPython.cpp index d0f74fc..3819c7d 100644 --- a/src/Utils/Python/Bonds/BondDetectorPython.cpp +++ b/src/Utils/Python/Bonds/BondDetectorPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Bonds/BondOrderCollectionPython.cpp b/src/Utils/Python/Bonds/BondOrderCollectionPython.cpp index 791faf1..b703951 100644 --- a/src/Utils/Python/Bonds/BondOrderCollectionPython.cpp +++ b/src/Utils/Python/Bonds/BondOrderCollectionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/ConceptualDftPython.cpp b/src/Utils/Python/ConceptualDftPython.cpp index 03d1f08..45a3a2a 100644 --- a/src/Utils/Python/ConceptualDftPython.cpp +++ b/src/Utils/Python/ConceptualDftPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/ConstantsPython.cpp b/src/Utils/Python/ConstantsPython.cpp index 5dc0f04..3a9fc21 100644 --- a/src/Utils/Python/ConstantsPython.cpp +++ b/src/Utils/Python/ConstantsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Core/CalculatorPython.cpp b/src/Utils/Python/Core/CalculatorPython.cpp index 22b3a30..122f6a6 100644 --- a/src/Utils/Python/Core/CalculatorPython.cpp +++ b/src/Utils/Python/Core/CalculatorPython.cpp @@ -1,12 +1,13 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include #include #include +#include #include #include #include @@ -19,7 +20,6 @@ #include #include #include -#include class PyStateHandableObject : public Scine::Core::StateHandableObject { public: @@ -98,67 +98,76 @@ class PyCalculator : public Scine::Core::Calculator { PyCalculator(const Scine::Core::Calculator& c) : Scine::Core::Calculator(c){}; void setRequiredProperties(const Scine::Utils::PropertyList& requiredProperties) override { - PYBIND11_OVERRIDE_PURE(void, Calculator, setRequiredProperties, requiredProperties); + PYBIND11_OVERRIDE_PURE_NAME(void, Calculator, "_set_required_properties_impl", setRequiredProperties, requiredProperties); } Scine::Utils::PropertyList getRequiredProperties() const override { - PYBIND11_OVERRIDE_PURE(Scine::Utils::PropertyList, Scine::Core::Calculator, getRequiredProperties, ); + PYBIND11_OVERRIDE_PURE_NAME(Scine::Utils::PropertyList, Scine::Core::Calculator, "_get_required_properties_impl", + getRequiredProperties, ); } Scine::Utils::PropertyList possibleProperties() const override { - PYBIND11_OVERRIDE_PURE(Scine::Utils::PropertyList, Scine::Core::Calculator, possibleProperties, ); + PYBIND11_OVERRIDE_PURE_NAME(Scine::Utils::PropertyList, Scine::Core::Calculator, "_possible_properties_impl", + possibleProperties, ); } const Scine::Utils::Results& calculate(std::string description) override { - PYBIND11_OVERRIDE_PURE(const Scine::Utils::Results&, Scine::Core::Calculator, calculate, description); + PYBIND11_OVERRIDE_PURE_NAME(const Scine::Utils::Results&, Scine::Core::Calculator, "_calculate_impl", calculate, description); } std::string name() const override { - PYBIND11_OVERRIDE_PURE(std::string, Scine::Core::Calculator, name, ); + PYBIND11_OVERRIDE_PURE_NAME(std::string, Scine::Core::Calculator, "_name_impl", name, ); } Scine::Utils::Settings& settings() override { - PYBIND11_OVERRIDE_PURE(Scine::Utils::Settings&, Scine::Core::Calculator, settings, ); + PYBIND11_OVERRIDE_PURE_NAME(Scine::Utils::Settings&, Scine::Core::Calculator, "_settings_impl", settings, ); } const Scine::Utils::Settings& settings() const override { - PYBIND11_OVERRIDE_PURE(const Scine::Utils::Settings&, Scine::Core::Calculator, settings, ); + PYBIND11_OVERRIDE_PURE_NAME(const Scine::Utils::Settings&, Scine::Core::Calculator, "_settings_impl", settings, ); } Scine::Utils::Results& results() override { - PYBIND11_OVERRIDE_PURE(Scine::Utils::Results&, Scine::Core::Calculator, results, ); + PYBIND11_OVERRIDE_PURE_NAME(Scine::Utils::Results&, Scine::Core::Calculator, "_results_impl", results, ); } const Scine::Utils::Results& results() const override { - PYBIND11_OVERRIDE_PURE(const Scine::Utils::Results&, Scine::Core::Calculator, results, ); + PYBIND11_OVERRIDE_PURE_NAME(const Scine::Utils::Results&, Scine::Core::Calculator, "_results_impl", results, ); } bool supportsMethodFamily(const std::string& methodFamily) const override { - PYBIND11_OVERRIDE_PURE(bool, Scine::Core::Calculator, supportsMethodFamily, methodFamily); + PYBIND11_OVERRIDE_PURE_NAME(bool, Scine::Core::Calculator, "_supports_method_family_impl", supportsMethodFamily, + methodFamily); } void setStructure(const Scine::Utils::AtomCollection& structure) override { - PYBIND11_OVERRIDE_PURE(void, Scine::Core::Calculator, setStructure, structure); + PYBIND11_OVERRIDE_PURE_NAME(void, Scine::Core::Calculator, "_set_structure_impl", setStructure, structure); } std::unique_ptr getStructure() const override { pybind11::gil_scoped_acquire gil; // Acquire the GIL while in this scope. - pybind11::function override = pybind11::get_override(this, "getStructure"); + // pybind11::function override = pybind11::get_override(this, "getStructure"); + pybind11::function override = pybind11::get_override(this, "_get_structure_impl"); if (override) { // method is found auto obj = override(); // Call the Python function. Scine::Utils::AtomCollection collection = obj.cast(); return std::make_unique(collection); } - throw std::runtime_error("Missing overload of 'getStructure' in Python Calculator derivative."); + throw std::runtime_error("Missing overload of '_get_structure_impl' in Python Calculator derivative."); } void modifyPositions(Scine::Utils::PositionCollection newPositions) override { - PYBIND11_OVERRIDE_PURE(void, Scine::Core::Calculator, modifyPositions, newPositions); + PYBIND11_OVERRIDE_PURE_NAME(void, Scine::Core::Calculator, "_modify_positions_impl", modifyPositions, newPositions); } const Scine::Utils::PositionCollection& getPositions() const override { - PYBIND11_OVERRIDE_PURE(const Scine::Utils::PositionCollection&, Scine::Core::Calculator, getPositions, ); + PYBIND11_OVERRIDE_PURE_NAME(const Scine::Utils::PositionCollection&, Scine::Core::Calculator, "_get_positions_impl", + getPositions, ); } void loadState(std::shared_ptr state) override { - PYBIND11_OVERRIDE_PURE(void, Scine::Core::Calculator, loadState, state); + PYBIND11_OVERRIDE_PURE_NAME(void, Scine::Core::Calculator, "_load_state_impl", loadState, state); } std::shared_ptr getState() const override { - PYBIND11_OVERRIDE_PURE(std::shared_ptr, Scine::Core::Calculator, getState, ); + PYBIND11_OVERRIDE_PURE_NAME(std::shared_ptr, Scine::Core::Calculator, "_get_state_impl", getState, ); + } + bool allowsPythonGILRelease() const override { + PYBIND11_OVERRIDE_PURE_NAME(bool, Scine::Core::Calculator, "_allows_python_gil_release_impl", allowsPythonGILRelease, ); } - pybind11::object clone_impl() const { - PYBIND11_OVERRIDE_PURE(pybind11::object, Scine::Core::Calculator, clone_impl, ); + pybind11::object _clone_impl() const { + PYBIND11_OVERRIDE_PURE(pybind11::object, Scine::Core::Calculator, _clone_impl, ); } std::shared_ptr cloneImpl() const override { - pybind11::function override = pybind11::get_override(this, "clone_impl"); + pybind11::gil_scoped_acquire gil; // Acquire the GIL while in this scope. + pybind11::function override = pybind11::get_override(this, "_clone_impl"); if (override) { // method is found auto cloned = override(); auto keep_python_state_alive = std::make_shared(cloned); @@ -167,7 +176,7 @@ class PyCalculator : public Scine::Core::Calculator { return std::shared_ptr(keep_python_state_alive, ptr); } else { - throw std::runtime_error("Missing overload of 'cloneImpl' in Python Calculator derivative."); + throw std::runtime_error("Missing overload of '_clone_impl' in Python Calculator derivative."); } } }; @@ -175,23 +184,11 @@ class PyCalculator : public Scine::Core::Calculator { // Defined in ValueCollectionPython.cpp extern void update(Scine::Utils::UniversalSettings::ValueCollection& coll, const pybind11::dict& dictionary, bool preserveTypes); -void inputPreparation(std::string& method_family, std::string& program) { - if (!program.empty()) { - std::transform(std::begin(program) + 1, std::end(program), std::begin(program) + 1, - [](unsigned char x) { return std::tolower(x); }); - - program[0] = std::toupper(program[0]); - } - - std::transform(std::begin(method_family), std::end(method_family), std::begin(method_family), - [](unsigned char x) { return std::toupper(x); }); -} - bool hasCalculator(std::string method_family, std::string program) { // Load module manager auto& manager = Scine::Core::ModuleManager::getInstance(); - inputPreparation(method_family, program); + Scine::Utils::CalculationRoutines::inputPreparation(method_family, program); // Generate Calculator std::shared_ptr calc; @@ -204,82 +201,6 @@ bool hasCalculator(std::string method_family, std::string program) { return true; } -std::shared_ptr getCalculator(std::string method_family, std::string program) { - // Load module manager - auto& manager = Scine::Core::ModuleManager::getInstance(); - - inputPreparation(method_family, program); - - auto split = [&](const std::string& s, char delimiter) -> std::vector { - std::vector elements; - std::stringstream ss; - ss.str(s); - std::string item; - - while (std::getline(ss, item, delimiter)) { - elements.push_back(item); - } - return elements; - }; - - // Generate calculator - const char sep = '/'; - auto listOfMethods = split(method_family, sep); - auto listOfPrograms = split(program, sep); - auto dispatcher = [&listOfMethods, &listOfPrograms, &manager]() -> std::vector> { - if (listOfMethods.size() != listOfPrograms.size()) { - throw std::runtime_error("Unequal number of method families and programs given. Please provide a corresponding " - "program for each method family in the embedding calculation."); - } - if (listOfMethods.size() >= 2 && listOfPrograms.size() >= 2) { - std::vector> underlyingCalculators; - for (long unsigned int i = 0; i < listOfPrograms.size(); i++) { - underlyingCalculators.emplace_back(manager.get( - Scine::Core::Calculator::supports(listOfMethods.at(i)), listOfPrograms.at(i))); - } - return underlyingCalculators; - } - else { - throw std::runtime_error( - "Please provide at least two method families (and the corresponding programs) for an embedding calculation."); - } - }; - std::shared_ptr calc; - if (listOfMethods.size() < 2 && listOfPrograms.size() < 2) { - std::shared_ptr calc; - try { - auto f = Scine::Core::Calculator::supports(method_family); - calc = manager.get(Scine::Core::Calculator::supports(method_family), program); - } - catch (...) { - if (program.empty() || program == "Any") { - std::cout << "No SCINE module providing '" << method_family << "' is currently loaded.\n"; - std::cout << "Please add the module to the SCINE_MODULE_PATH\n"; - std::cout << "or load the corresponding Python module in order for it to be accessible.\n"; - throw std::runtime_error("Failed to load method/program."); - } - - std::cout << "No SCINE module named '" << program << "' providing '" << method_family << "' is currently loaded.\n"; - std::cout << "Please add the module to the SCINE_MODULE_PATH\n"; - std::cout << "or load the corresponding Python module in order for it to be accessible.\n"; - throw std::runtime_error("Failed to load method/program."); - } - // Return Calculator - return calc; - } - else { - calc = manager.get(Scine::Core::Calculator::supports("QMMM"), "Swoose"); - auto castedCalc = std::dynamic_pointer_cast(calc); - if (!castedCalc) { - throw std::runtime_error("Please specify an embedding calculator."); - } - auto listOfCalculators = dispatcher(); - castedCalc->setUnderlyingCalculators(listOfCalculators); - auto settings = castedCalc->settings().getDescriptorCollection(); - return castedCalc; - } -} - std::shared_ptr loadSystem(const std::string& path, std::string method_family, const pybind11::kwargs& kwargs) { // Convert to ValueCollection and read program @@ -287,7 +208,7 @@ std::shared_ptr loadSystem(const std::string& path, std update(collection, pybind11::dict(kwargs), true); std::string program = collection.extract("program", std::string{"any"}); // Generate Calculator - auto calc = getCalculator(std::move(method_family), program); + auto calc = Scine::Utils::CalculationRoutines::getCalculator(std::move(method_family), program); // Apply settings to Calculator calc->settings().merge(collection); if (!calc->settings().valid()) { @@ -300,13 +221,13 @@ std::shared_ptr loadSystem(const std::string& path, std } Scine::Utils::Settings getAvailableSettings(std::string method_family, std::string program) { - auto calc = getCalculator(std::move(method_family), std::move(program)); + auto calc = Scine::Utils::CalculationRoutines::getCalculator(std::move(method_family), std::move(program)); return calc->settings(); } Scine::Utils::PropertyList getPossiblePropertiesByStrings(std::string method_family, std::string program) { // Get the correct Calculator - auto calc = getCalculator(std::move(method_family), std::move(program)); + auto calc = Scine::Utils::CalculationRoutines::getCalculator(std::move(method_family), std::move(program)); return calc->possibleProperties(); } @@ -341,6 +262,14 @@ std::shared_ptr shared_from_this(Scine::Core::Calculato return calc.shared_from_this(); } +std::shared_ptr toEmbedded(Scine::Core::Calculator& calc) { + auto castedCalc = std::dynamic_pointer_cast(calc.shared_from_this()); + if (!castedCalc) { + throw std::runtime_error("Calculator is not an EmbeddingCalculator"); + } + return castedCalc; +} + void init_calculator(pybind11::module& m) { pybind11::class_> state(m, "State"); pybind11::class_> stateHandableObject( @@ -350,6 +279,8 @@ void init_calculator(pybind11::module& m) { pybind11::class_> calculator(m, "Calculator"); + pybind11::class_> embedding_calculator( + m, "EmbeddingCalculator"); calculator.def(pybind11::init_alias<>(), "Default Constructor"); calculator.doc() = "The Calculator is the abstract base for classes running electronic structure calculations."; @@ -376,6 +307,7 @@ void init_calculator(pybind11::module& m) { [](Scine::Core::Calculator& self, Scine::Core::Log log) -> void { self.setLog(std::move(log)); }, pybind11::return_value_policy::reference, "Logger of the calculator."); + calculator.def("get_required_properties", &Scine::Core::Calculator::getRequiredProperties, "Get the required properties"); calculator.def("set_required_properties", &Scine::Core::Calculator::setRequiredProperties, "Set the required properties"); calculator.def("set_required_properties", &setRequiredProperties, "Set the required properties"); @@ -387,17 +319,25 @@ void init_calculator(pybind11::module& m) { calculator.def("get_results", pybind11::overload_cast<>(&Scine::Core::Calculator::results), "Get any stored results."); calculator.def("has_results", &hasResults, "Check if results are present."); + calculator.def( + "delete_results", [](Scine::Core::Calculator& self) -> void { self.results() = Scine::Utils::Results(); }, + "Deletes the present results."); calculator.def("name", &Scine::Core::Calculator::name, "Yields the name of the calculator"); calculator.def("clone", &cloneHelperFunction, "Yields a copy of the calculator"); calculator.def("shared_from_this", &shared_from_this, "Yields a shared pointer to copy of the calculator"); + calculator.def("to_embedded_calculator", &toEmbedded, + "Tries to transform to an EmbeddingCalculator, raises exception otherwise"); + embedding_calculator.def("get_underlying_calculators", &Scine::Core::EmbeddingCalculator::getUnderlyingCalculators, + "Get the underlying calculators"); + // Some static helper functions m.def("has_calculator", &hasCalculator, pybind11::arg("method_family"), pybind11::arg("program") = "Any", "Checks if a calculator with the given method and the given program is available."); - m.def("get_calculator", &getCalculator, pybind11::arg("method_family"), pybind11::arg("program") = "Any", - "Generates a calculator with the given method and from the given program."); + m.def("get_calculator", &Scine::Utils::CalculationRoutines::getCalculator, pybind11::arg("method_family"), + pybind11::arg("program") = "Any", "Generates a calculator with the given method and from the given program."); m.def("load_system", &loadSystem, pybind11::arg("path"), pybind11::arg("method_family"), "Loads a single system (xyz-file) into a Calculator with the given method and optional settings. (Deprecated)"); m.def("load_system_into_calculator", &loadSystem, pybind11::arg("path"), pybind11::arg("method_family"), diff --git a/src/Utils/Python/Core/CalculatorWithReferencePython.cpp b/src/Utils/Python/Core/CalculatorWithReferencePython.cpp index 93c273b..516c147 100644 --- a/src/Utils/Python/Core/CalculatorWithReferencePython.cpp +++ b/src/Utils/Python/Core/CalculatorWithReferencePython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Core/LogPython.cpp b/src/Utils/Python/Core/LogPython.cpp index ccf3290..f6caa9e 100644 --- a/src/Utils/Python/Core/LogPython.cpp +++ b/src/Utils/Python/Core/LogPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Core/ModuleManagerPython.cpp b/src/Utils/Python/Core/ModuleManagerPython.cpp index 4dc5c25..5e55d78 100644 --- a/src/Utils/Python/Core/ModuleManagerPython.cpp +++ b/src/Utils/Python/Core/ModuleManagerPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -46,8 +46,7 @@ bool module_manager_has(ModuleManager& manager, const std::string& interface, co } void init_module_manager(pybind11::module& m) { - pybind11::class_> module_manager(m, - "ModuleManager"); + pybind11::class_ module_manager(m, "ModuleManager"); module_manager.doc() = R"( Manager for all dynamically loaded SCINE modules @@ -58,13 +57,12 @@ void init_module_manager(pybind11::module& m) { loads these shared libraries and makes the models it provides available through the query interface present here. - This class is a singleton, accessible via a default ``__init__`` method: + This class is a singleton: - >>> m = core.ModuleManager() + >>> m = core.ModuleManager.get_instance() )"; - module_manager.def( - pybind11::init([]() { return std::unique_ptr(&ModuleManager::getInstance()); })); + module_manager.def("get_instance", &ModuleManager::getInstance, pybind11::return_value_policy::reference, ""); module_manager.def("load", &module_manager_load, pybind11::arg("filename"), R"( @@ -97,7 +95,7 @@ void init_module_manager(pybind11::module& m) { :returns: List of string names of models of the interface argument. You can use these as arguments to the ``get`` function. - >>> m = core.ModuleManager() + >>> m = core.ModuleManager.get_instance() >>> m.models(core.Calculator.INTERFACE) ['TEST', 'LENNARDJONES'] )"); @@ -110,7 +108,7 @@ void init_module_manager(pybind11::module& m) { :param model: String name of the model of the interface to check for :returns: Whether the model is available - >>> m = core.ModuleManager() + >>> m = core.ModuleManager.get_instance() >>> m.has(core.Calculator.INTERFACE, "PM6") # If Sparrow is not loaded False )"); @@ -122,7 +120,7 @@ void init_module_manager(pybind11::module& m) { :param module: Name of the module to check for :returns: Whether the module is loaded - >>> m = core.ModuleManager() + >>> m = core.ModuleManager.get_instance() >>> m.module_loaded("Sparrow") False )"); @@ -135,7 +133,7 @@ void init_module_manager(pybind11::module& m) { :param model: String name of the model of the interface to check for :returns: The model if available, ``None`` otherwise - >>> m = core.ModuleManager() + >>> m = core.ModuleManager.get_instance() >>> m.get(core.Calculator.INTERFACE, "PM6") # if Sparrow is not loaded )"); } diff --git a/src/Utils/Python/Core/ModulePython.cpp b/src/Utils/Python/Core/ModulePython.cpp index ab21c25..ec1ae81 100644 --- a/src/Utils/Python/Core/ModulePython.cpp +++ b/src/Utils/Python/Core/ModulePython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/CoreSubmodule.cpp b/src/Utils/Python/CoreSubmodule.cpp index 073ce4c..c231c86 100644 --- a/src/Utils/Python/CoreSubmodule.cpp +++ b/src/Utils/Python/CoreSubmodule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/D3Python.cpp b/src/Utils/Python/D3Python.cpp index 025a806..ee31865 100644 --- a/src/Utils/Python/D3Python.cpp +++ b/src/Utils/Python/D3Python.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/DensityMatrixPython.cpp b/src/Utils/Python/DensityMatrixPython.cpp index 6961470..8a611bf 100644 --- a/src/Utils/Python/DensityMatrixPython.cpp +++ b/src/Utils/Python/DensityMatrixPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/DipoleMatrix.cpp b/src/Utils/Python/DipoleMatrix.cpp index d7741fc..e2326f1 100644 --- a/src/Utils/Python/DipoleMatrix.cpp +++ b/src/Utils/Python/DipoleMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/ElectronicOccupation.cpp b/src/Utils/Python/ElectronicOccupation.cpp index 93d686f..f27187d 100644 --- a/src/Utils/Python/ElectronicOccupation.cpp +++ b/src/Utils/Python/ElectronicOccupation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/ElementInfoPython.cpp b/src/Utils/Python/ElementInfoPython.cpp index ebd9888..97a1b48 100644 --- a/src/Utils/Python/ElementInfoPython.cpp +++ b/src/Utils/Python/ElementInfoPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/ElementTypesPython.cpp b/src/Utils/Python/ElementTypesPython.cpp index 927d0b2..22dd103 100644 --- a/src/Utils/Python/ElementTypesPython.cpp +++ b/src/Utils/Python/ElementTypesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/ExternalQCPython.cpp b/src/Utils/Python/ExternalQCPython.cpp index 2feb763..d317030 100644 --- a/src/Utils/Python/ExternalQCPython.cpp +++ b/src/Utils/Python/ExternalQCPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/FormulaGeneratorPython.cpp b/src/Utils/Python/FormulaGeneratorPython.cpp index 46a847f..809a552 100644 --- a/src/Utils/Python/FormulaGeneratorPython.cpp +++ b/src/Utils/Python/FormulaGeneratorPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/GeometryOptimizerPython.cpp b/src/Utils/Python/GeometryOptimizerPython.cpp index 55d0c75..d5e70e5 100644 --- a/src/Utils/Python/GeometryOptimizerPython.cpp +++ b/src/Utils/Python/GeometryOptimizerPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/GeometryPython.cpp b/src/Utils/Python/GeometryPython.cpp index aa95a0d..35b8345 100644 --- a/src/Utils/Python/GeometryPython.cpp +++ b/src/Utils/Python/GeometryPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/IOPython.cpp b/src/Utils/Python/IOPython.cpp index 8515105..820ab55 100644 --- a/src/Utils/Python/IOPython.cpp +++ b/src/Utils/Python/IOPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -39,7 +39,8 @@ void init_io(pybind11::module& m) { pybind11::enum_(io, "TrajectoryFormat") .value("Xyz", MolecularTrajectoryIO::format::xyz) - .value("Binary", MolecularTrajectoryIO::format::binary); + .value("Binary", MolecularTrajectoryIO::format::binary) + .value("Pdb", MolecularTrajectoryIO::format::pdb); io.def("read_trajectory", pybind11::overload_cast(&MolecularTrajectoryIO::read), diff --git a/src/Utils/Python/IterativeDiagonalizerPython.cpp b/src/Utils/Python/IterativeDiagonalizerPython.cpp index 7c8aeeb..95cf13e 100644 --- a/src/Utils/Python/IterativeDiagonalizerPython.cpp +++ b/src/Utils/Python/IterativeDiagonalizerPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/MLRegressionPython.cpp b/src/Utils/Python/MLRegressionPython.cpp index fb0fb5e..f9cdb35 100644 --- a/src/Utils/Python/MLRegressionPython.cpp +++ b/src/Utils/Python/MLRegressionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -58,4 +58,4 @@ void init_regression_functionalities(pybind11::module& m) { krr.def("predict", &KernelRidgeRegression::predict, pybind11::arg("data"), R"delim(Predicts with the kernel ridge regression model.)delim"); -} \ No newline at end of file +} diff --git a/src/Utils/Python/MoessbauerContainerPython.cpp b/src/Utils/Python/MoessbauerContainerPython.cpp new file mode 100644 index 0000000..3dc1e89 --- /dev/null +++ b/src/Utils/Python/MoessbauerContainerPython.cpp @@ -0,0 +1,22 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include +#include +#include +#include +#include + +void init_moessbauer_container(pybind11::module& m) { + using namespace Scine::Utils::ExternalQC::Moessbauer; + pybind11::class_ moessbauerParameterContainer(m, "MoessbauerParameterContainer"); + moessbauerParameterContainer.def(pybind11::init<>()); + moessbauerParameterContainer.def_readonly("num_irons", &MoessbauerParameterContainer::numIrons); + moessbauerParameterContainer.def_readonly("quadrupole_splittings", &MoessbauerParameterContainer::quadrupoleSplittings); + moessbauerParameterContainer.def_readonly("etas", &MoessbauerParameterContainer::etas); + moessbauerParameterContainer.def_readonly("densities", &MoessbauerParameterContainer::densities); +} diff --git a/src/Utils/Python/MolecularDynamicsPython.cpp b/src/Utils/Python/MolecularDynamicsPython.cpp index 8faf1f5..9cf7416 100644 --- a/src/Utils/Python/MolecularDynamicsPython.cpp +++ b/src/Utils/Python/MolecularDynamicsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/MolecularOrbitalsPython.cpp b/src/Utils/Python/MolecularOrbitalsPython.cpp index 4a98426..b6488e9 100644 --- a/src/Utils/Python/MolecularOrbitalsPython.cpp +++ b/src/Utils/Python/MolecularOrbitalsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/MolecularSurfacePython.cpp b/src/Utils/Python/MolecularSurfacePython.cpp index 1f914f1..fdc7df1 100644 --- a/src/Utils/Python/MolecularSurfacePython.cpp +++ b/src/Utils/Python/MolecularSurfacePython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/MolecularTrajectoryPython.cpp b/src/Utils/Python/MolecularTrajectoryPython.cpp index e154bf8..425bd35 100644 --- a/src/Utils/Python/MolecularTrajectoryPython.cpp +++ b/src/Utils/Python/MolecularTrajectoryPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/NormalModesPython.cpp b/src/Utils/Python/NormalModesPython.cpp index 100301d..e68d49a 100644 --- a/src/Utils/Python/NormalModesPython.cpp +++ b/src/Utils/Python/NormalModesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -11,7 +11,6 @@ #include #include #include -#include using namespace Scine::Utils; @@ -40,6 +39,19 @@ void init_normal_modes(pybind11::module& m) { &NormalModeAnalysis::calculateNormalModes), pybind11::arg("hessian"), pybind11::arg("elements"), pybind11::arg("positions"), pybind11::arg("normalize") = false, "Calculate the mass weighted normal modes."); + normal_modes_submodule.def( + "calculate", + pybind11::overload_cast(&NormalModeAnalysis::calculateNormalModes), + pybind11::arg("partial_hessian"), pybind11::arg("atoms"), + "Calculate the mass weighted normal modes from a" + "partial Hessian and the super system."); + normal_modes_submodule.def( + "calculate", + pybind11::overload_cast( + &NormalModeAnalysis::calculateNormalModes), + pybind11::arg("partial_hessian"), pybind11::arg("elements"), pybind11::arg("positions"), + pybind11::arg("normalize") = false, + "Calculate the mass weighted normal modes from a partial Hessian and the super system."); normal_modes_submodule.def("get_harmonic_inversion_point", &NormalModeAnalysis::calculateHarmonicInversionPoint, pybind11::arg("wavenumber"), pybind11::arg("n"), @@ -51,4 +63,4 @@ void init_normal_modes(pybind11::module& m) { "Initialize a new normal mode object."); normalMode.def("get_wave_number", &NormalMode::getWaveNumber, "Get the wave number."); normalMode.def("get_mode", &NormalMode::getMode, "Get mode."); -} \ No newline at end of file +} diff --git a/src/Utils/Python/OrcaOutputParserPython.cpp b/src/Utils/Python/OrcaOutputParserPython.cpp index 81230cf..211613a 100644 --- a/src/Utils/Python/OrcaOutputParserPython.cpp +++ b/src/Utils/Python/OrcaOutputParserPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -16,6 +16,7 @@ void init_orca_parser(pybind11::module& m) { using Parser = ExternalQC::OrcaMainOutputParser; pybind11::class_ parser(m, "OrcaOutputParser"); + parser.def(pybind11::init(), pybind11::arg("filename")); parser.def("raise_errors", &Parser::checkForErrors, "Raise an exception for any errors"); parser.def("energy", &Parser::getEnergy, "Parse energy in Hartree from output"); parser.def("bond_orders", &Parser::getBondOrders, "Parse Mayber bond orders from output"); @@ -29,4 +30,7 @@ void init_orca_parser(pybind11::module& m) { parser.def("zpve", &Parser::getZeroPointVibrationalEnergy, "Parse zero point vibrational energy in Hartree from output"); parser.def("symmetry_number", &Parser::getSymmetryNumber, "Parse the molecular symmetry number for which thermochemistry was computed from the output"); + parser.def("moessbauer_asymmetry_parameter", &Parser::getMoessbauerAsymmetryParameter, ""); + parser.def("moessbauer_quadrupole_splittings", &Parser::getMoessbauerQuadrupoleSplittings, ""); + parser.def("moessbauer_iron_electron_densities", &Parser::getMoessbauerIronElectronDensities, ""); } diff --git a/src/Utils/Python/PartialHessianPython.cpp b/src/Utils/Python/PartialHessianPython.cpp new file mode 100644 index 0000000..663e17d --- /dev/null +++ b/src/Utils/Python/PartialHessianPython.cpp @@ -0,0 +1,25 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include +#include +#include +#include + +using namespace Scine::Utils; + +void init_partial_hessian(pybind11::module& m) { + pybind11::class_ partial_hessian( + m, "PartialHessian", + "Class defining a partial Hessian for use in embedding calculations. It is simply a container for the matrix and " + "the indices of the atoms in the supersystem."); + + partial_hessian.def_property_readonly("matrix", &PartialHessian::getMatrix, "Returns the Hessian matrix."); + partial_hessian.def_property_readonly( + "indices", &PartialHessian::getIndices, + "Returns the indices of the atoms part of the partial system for within the super system."); +} diff --git a/src/Utils/Python/PeriodicBoundariesPython.cpp b/src/Utils/Python/PeriodicBoundariesPython.cpp index c5f9610..3891814 100644 --- a/src/Utils/Python/PeriodicBoundariesPython.cpp +++ b/src/Utils/Python/PeriodicBoundariesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/PeriodicSystemPython.cpp b/src/Utils/Python/PeriodicSystemPython.cpp index a9c848f..be32e04 100644 --- a/src/Utils/Python/PeriodicSystemPython.cpp +++ b/src/Utils/Python/PeriodicSystemPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/PropertyListPython.cpp b/src/Utils/Python/PropertyListPython.cpp index baa3430..eaa2616 100644 --- a/src/Utils/Python/PropertyListPython.cpp +++ b/src/Utils/Python/PropertyListPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -19,6 +19,7 @@ void init_property_list(pybind11::module& m) { property.value("Energy", Property::Energy); property.value("Gradients", Property::Gradients); property.value("Hessian", Property::Hessian); + property.value("PartialHessian", Property::PartialHessian); property.value("AtomicHessians", Property::AtomicHessians); property.value("Dipole", Property::Dipole); property.value("DipoleGradient", Property::DipoleGradient); @@ -32,6 +33,7 @@ void init_property_list(pybind11::module& m) { property.value("OrbitalEnergies", Property::OrbitalEnergies); property.value("BondOrderMatrix", Property::BondOrderMatrix); property.value("Thermochemistry", Property::Thermochemistry); + property.value("MoessbauerParameter", Property::MoessbauerParameter); property.value("ExcitedStates", Property::ExcitedStates); property.value("AtomicCharges", Property::AtomicCharges); property.value("AtomicGtos", Property::AtomicGtos); @@ -39,14 +41,16 @@ void init_property_list(pybind11::module& m) { property.value("PointChargesGradients", Property::PointChargesGradients); property.value("GridOccupation", Property::GridOccupation); property.value("StressTensor", Property::StressTensor); + property.value("PartialEnergies", Property::PartialEnergies); property.value("Description", Property::Description); property.value("SuccessfulCalculation", Property::SuccessfulCalculation); property.value("ProgramName", Property::ProgramName); pybind11::class_ property_list(m, "PropertyList"); property_list.def(pybind11::init<>(), "Empty-initialize"); - property_list.def(pybind11::init(), "Default initalize from a property"); + property_list.def(pybind11::init(), "Default initialize from a property"); property_list.def("add_property", &PropertyList::addProperty, "Add a property to the list"); + property_list.def("remove_property", &PropertyList::removeProperty, "Remove a property from the list"); property_list.def( "contains_subset", &PropertyList::containsSubSet, "Check whether this list of properties encompasses all properties set the supplied list of properties"); diff --git a/src/Utils/Python/PythonModule.cpp b/src/Utils/Python/PythonModule.cpp index 95a83e7..cf379fc 100644 --- a/src/Utils/Python/PythonModule.cpp +++ b/src/Utils/Python/PythonModule.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Includes */ @@ -38,9 +38,11 @@ void init_molecular_dynamics(pybind11::module& m); void init_molecular_orbitals(pybind11::module& m); void init_molecular_surface(pybind11::module& m); void init_molecular_trajectory(pybind11::module& m); +void init_moessbauer_container(pybind11::module& m); void init_normal_modes(pybind11::module& m); void init_opt_settings_names(pybind11::module& m); void init_orca_parser(pybind11::module& m); +void init_partial_hessian(pybind11::module& m); void init_periodic_boundaries(pybind11::module& m); void init_periodic_system(pybind11::module& m); void init_property_list(pybind11::module& m); @@ -78,6 +80,7 @@ PYBIND11_MODULE(scine_utilities, m) { init_molecular_trajectory(m); init_periodic_boundaries(m); init_periodic_system(m); + init_partial_hessian(m); init_normal_modes(m); init_geometry(m); init_gtf(m); @@ -85,6 +88,7 @@ PYBIND11_MODULE(scine_utilities, m) { init_atomic_gtos(m); init_molecular_orbitals(m); init_bond_detector(m); + init_moessbauer_container(m); init_property_list(m); init_quaternion_fit(m); init_typenames(m); diff --git a/src/Utils/Python/QuaternionFitPython.cpp b/src/Utils/Python/QuaternionFitPython.cpp index a5e77ed..27125de 100644 --- a/src/Utils/Python/QuaternionFitPython.cpp +++ b/src/Utils/Python/QuaternionFitPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -52,4 +52,4 @@ void init_quaternion_fit(pybind11::module& m) { quaternion_fit.def("get_weighted_rmsd", pybind11::overload_cast<>(&QuaternionFit::getWeightedRMSD, pybind11::const_), "Getter for the RMSD using the internal weights given/implied in the constructor."); -} \ No newline at end of file +} diff --git a/src/Utils/Python/ResultsPython.cpp b/src/Utils/Python/ResultsPython.cpp index 5b6a393..648d18d 100644 --- a/src/Utils/Python/ResultsPython.cpp +++ b/src/Utils/Python/ResultsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/SingleParticleEnergies.cpp b/src/Utils/Python/SingleParticleEnergies.cpp index 1701bc7..e0a9767 100644 --- a/src/Utils/Python/SingleParticleEnergies.cpp +++ b/src/Utils/Python/SingleParticleEnergies.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/SoluteSolventComplexPython.cpp b/src/Utils/Python/SoluteSolventComplexPython.cpp index f5f77c8..cae1f65 100644 --- a/src/Utils/Python/SoluteSolventComplexPython.cpp +++ b/src/Utils/Python/SoluteSolventComplexPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Sphinx/conf.py.in b/src/Utils/Python/Sphinx/conf.py.in index fd800e1..b52907d 100644 --- a/src/Utils/Python/Sphinx/conf.py.in +++ b/src/Utils/Python/Sphinx/conf.py.in @@ -19,8 +19,8 @@ sys.path.insert(0, os.path.abspath('..')) # -- Project information ----------------------------------------------------- -project = u'Utilities' -copyright = u'2020, Reiher Research Group' +project = u'SCINE Utilities' +copyright = u'ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Research Group' author = u'Reiher Research Group' # The short X.Y version diff --git a/src/Utils/Python/SpinAdaptedElectronicTransitionResultPython.cpp b/src/Utils/Python/SpinAdaptedElectronicTransitionResultPython.cpp index 9a64e4a..24763d4 100644 --- a/src/Utils/Python/SpinAdaptedElectronicTransitionResultPython.cpp +++ b/src/Utils/Python/SpinAdaptedElectronicTransitionResultPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/SpinAdaptedMatrixPython.cpp b/src/Utils/Python/SpinAdaptedMatrixPython.cpp index 0cab080..84a2a7b 100644 --- a/src/Utils/Python/SpinAdaptedMatrixPython.cpp +++ b/src/Utils/Python/SpinAdaptedMatrixPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/StructuralCompletionPython.cpp b/src/Utils/Python/StructuralCompletionPython.cpp index e1c4117..2e97ae6 100644 --- a/src/Utils/Python/StructuralCompletionPython.cpp +++ b/src/Utils/Python/StructuralCompletionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/Tests/test_Atom.py b/src/Utils/Python/Tests/test_Atom.py index 2d87e4b..0f9ae40 100644 --- a/src/Utils/Python/Tests/test_Atom.py +++ b/src/Utils/Python/Tests/test_Atom.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_AtomCollection.py b/src/Utils/Python/Tests/test_AtomCollection.py index 46d9761..1e7c49a 100644 --- a/src/Utils/Python/Tests/test_AtomCollection.py +++ b/src/Utils/Python/Tests/test_AtomCollection.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_Constants.py b/src/Utils/Python/Tests/test_Constants.py index b60dfd5..10071d0 100644 --- a/src/Utils/Python/Tests/test_Constants.py +++ b/src/Utils/Python/Tests/test_Constants.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_D3.py b/src/Utils/Python/Tests/test_D3.py index dc72491..2a9d4ad 100644 --- a/src/Utils/Python/Tests/test_D3.py +++ b/src/Utils/Python/Tests/test_D3.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_ElementInfo.py b/src/Utils/Python/Tests/test_ElementInfo.py index 7b78160..e340829 100644 --- a/src/Utils/Python/Tests/test_ElementInfo.py +++ b/src/Utils/Python/Tests/test_ElementInfo.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_ElementTypes.py b/src/Utils/Python/Tests/test_ElementTypes.py index fcdc0a6..a379bdb 100644 --- a/src/Utils/Python/Tests/test_ElementTypes.py +++ b/src/Utils/Python/Tests/test_ElementTypes.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_FormulaGenerator.py b/src/Utils/Python/Tests/test_FormulaGenerator.py index ef32982..efdfa4c 100644 --- a/src/Utils/Python/Tests/test_FormulaGenerator.py +++ b/src/Utils/Python/Tests/test_FormulaGenerator.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_Geometry.py b/src/Utils/Python/Tests/test_Geometry.py index 258bcd4..0351caf 100644 --- a/src/Utils/Python/Tests/test_Geometry.py +++ b/src/Utils/Python/Tests/test_Geometry.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -19,4 +19,4 @@ def test_geometry(): mode = su.normal_modes.mode(0,mode_disp) pos_disp = su.geometry.displace_along_modes(structure.positions, [mode], [0.02]) pos_redisp = su.geometry.displace_along_modes(pos_disp, [mode], [-0.02]) - assert np.all(np.abs(structure.positions[:,:] - pos_redisp[:,:]) < 1e-12) \ No newline at end of file + assert np.all(np.abs(structure.positions[:,:] - pos_redisp[:,:]) < 1e-12) diff --git a/src/Utils/Python/Tests/test_GeometryOptimization.py b/src/Utils/Python/Tests/test_GeometryOptimization.py index b945674..e9e3f8a 100644 --- a/src/Utils/Python/Tests/test_GeometryOptimization.py +++ b/src/Utils/Python/Tests/test_GeometryOptimization.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -17,7 +17,7 @@ def test_geometry_optimization(): # Set-up optimization - manager = su.core.ModuleManager() + manager = su.core.ModuleManager.get_instance() calc = manager.get("calculator", "test") fname = "su_test_water.xyz" diff --git a/src/Utils/Python/Tests/test_IO.py b/src/Utils/Python/Tests/test_IO.py index 10968a3..8f6674a 100644 --- a/src/Utils/Python/Tests/test_IO.py +++ b/src/Utils/Python/Tests/test_IO.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_IterativeDiagonalizer.py b/src/Utils/Python/Tests/test_IterativeDiagonalizer.py index bd422a0..d215099 100644 --- a/src/Utils/Python/Tests/test_IterativeDiagonalizer.py +++ b/src/Utils/Python/Tests/test_IterativeDiagonalizer.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_Log.py b/src/Utils/Python/Tests/test_Log.py index b0b1a13..16fd9be 100644 --- a/src/Utils/Python/Tests/test_Log.py +++ b/src/Utils/Python/Tests/test_Log.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_MolecularTrajectory.py b/src/Utils/Python/Tests/test_MolecularTrajectory.py index 809dde9..3d93488 100644 --- a/src/Utils/Python/Tests/test_MolecularTrajectory.py +++ b/src/Utils/Python/Tests/test_MolecularTrajectory.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_PEP8.py b/src/Utils/Python/Tests/test_PEP8.py index dc510c9..eb8378e 100644 --- a/src/Utils/Python/Tests/test_PEP8.py +++ b/src/Utils/Python/Tests/test_PEP8.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_SettingDescriptors.py b/src/Utils/Python/Tests/test_SettingDescriptors.py index ba3fd3f..b4b7ded 100644 --- a/src/Utils/Python/Tests/test_SettingDescriptors.py +++ b/src/Utils/Python/Tests/test_SettingDescriptors.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_ValueCollection.py b/src/Utils/Python/Tests/test_ValueCollection.py index 9154ba8..4bd9736 100644 --- a/src/Utils/Python/Tests/test_ValueCollection.py +++ b/src/Utils/Python/Tests/test_ValueCollection.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ diff --git a/src/Utils/Python/Tests/test_WavefunctionOutputGenerator.py b/src/Utils/Python/Tests/test_WavefunctionOutputGenerator.py index 9f8cb57..6a11a04 100644 --- a/src/Utils/Python/Tests/test_WavefunctionOutputGenerator.py +++ b/src/Utils/Python/Tests/test_WavefunctionOutputGenerator.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -16,7 +16,7 @@ def read_file(filename: str): return text def test_WavefunctionOutputGeneratorGeneratesFile(): - manager = scine.core.ModuleManager() + manager = scine.core.ModuleManager.get_instance() calc = manager.get("calculator", "TEST") wf_gen = scine.core.to_wf_generator(calc) @@ -29,7 +29,7 @@ def test_WavefunctionOutputGeneratorGeneratesFile(): os.remove("test.out") def test_WavefunctionOutputGeneratorFileIsCorrect(): - manager = scine.core.ModuleManager() + manager = scine.core.ModuleManager.get_instance() calc = manager.get("calculator", "TEST") wf_gen = scine.core.to_wf_generator(calc) @@ -42,6 +42,6 @@ def test_WavefunctionOutputGeneratorFileIsCorrect(): os.remove("test.out") def test_NoneTypeIfNotCastable(): - manager = scine.core.ModuleManager() + manager = scine.core.ModuleManager.get_instance() calc = manager.get("calculator", "LENNARDJONES") assert scine.core.to_wf_generator(calc) is None diff --git a/src/Utils/Python/ThermochemicalCalculatorPython.cpp b/src/Utils/Python/ThermochemicalCalculatorPython.cpp index 6d74b4a..464b330 100644 --- a/src/Utils/Python/ThermochemicalCalculatorPython.cpp +++ b/src/Utils/Python/ThermochemicalCalculatorPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/TypenamesPython.cpp b/src/Utils/Python/TypenamesPython.cpp index b0b53a3..6dcebc8 100644 --- a/src/Utils/Python/TypenamesPython.cpp +++ b/src/Utils/Python/TypenamesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Python/UniversalSettings/OptimizationSettingsNamesPython.cpp b/src/Utils/Python/UniversalSettings/OptimizationSettingsNamesPython.cpp index 0ce6b6e..88b926a 100644 --- a/src/Utils/Python/UniversalSettings/OptimizationSettingsNamesPython.cpp +++ b/src/Utils/Python/UniversalSettings/OptimizationSettingsNamesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/UniversalSettings/SettingDescriptorsPython.cpp b/src/Utils/Python/UniversalSettings/SettingDescriptorsPython.cpp index 77bd124..2bf27d6 100644 --- a/src/Utils/Python/UniversalSettings/SettingDescriptorsPython.cpp +++ b/src/Utils/Python/UniversalSettings/SettingDescriptorsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/UniversalSettings/SettingsNamesPython.cpp b/src/Utils/Python/UniversalSettings/SettingsNamesPython.cpp index 1b19759..fb44ecd 100644 --- a/src/Utils/Python/UniversalSettings/SettingsNamesPython.cpp +++ b/src/Utils/Python/UniversalSettings/SettingsNamesPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/UniversalSettings/SettingsPython.cpp b/src/Utils/Python/UniversalSettings/SettingsPython.cpp index d78b265..3b18a2c 100644 --- a/src/Utils/Python/UniversalSettings/SettingsPython.cpp +++ b/src/Utils/Python/UniversalSettings/SettingsPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Python/UniversalSettings/ValueCollectionPython.cpp b/src/Utils/Python/UniversalSettings/ValueCollectionPython.cpp index 3c55aea..c1a74db 100644 --- a/src/Utils/Python/UniversalSettings/ValueCollectionPython.cpp +++ b/src/Utils/Python/UniversalSettings/ValueCollectionPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -61,24 +61,6 @@ void update(ValueCollection& coll, const pybind11::dict& dictionary, bool preser } } -struct CollectionIterWrapper { - // Pybind doesn't need much by way of iterator requirements - ValueCollection::Container::const_iterator iter; - - std::pair operator*() const { - return std::make_pair(iter->first, GenericValueMeta::convert(iter->second)); - } - - CollectionIterWrapper& operator++() { - ++iter; - return *this; - } - - bool operator==(const CollectionIterWrapper& other) const { - return iter == other.iter; - } -}; - void init_value_collection(pybind11::module& m) { // "Forward-declare" ParametrizedOptionValue pybind11::class_ parametrizedOptionValue(m, "ParametrizedOptionValue"); @@ -88,9 +70,9 @@ void init_value_collection(pybind11::module& m) { Type-erased C++ map-like container with string keys that can store the following types of values: ``bool``, ``int``, ``float``, ``str``, ``ValueCollection`` (enables nesting!), ``List[int]``, ``List[str]``, - and ``List[ValueCollection]``. + ``List[float]`` and ``List[ValueCollection]``. - Has members to imitate behavior of a python dictionary with string keys. + Has members to imitate behavior of a Python dictionary with string keys. >>> coll = ValueCollection() >>> coll @@ -208,8 +190,15 @@ void init_value_collection(pybind11::module& m) { value_collection.def("__delitem__", [](ValueCollection& coll, const std::string& key) { coll.dropValue(key); }); - value_collection.def("items", [](const ValueCollection& coll) { - return pybind11::make_iterator(CollectionIterWrapper{coll.begin()}, CollectionIterWrapper{coll.end()}); + value_collection.def("items", [](ValueCollection& coll) { + auto items = coll.items(); + // Python only understands Variant + // we do a copy here, because iterators are problematic for nested objects + std::vector> metaItems; + for (const auto& item : items) { + metaItems.push_back(std::make_pair(item.first, GenericValueMeta::convert(item.second))); + } + return metaItems; }); /* Pickling support would be better, but is very tricky seeing as diff --git a/src/Utils/Python/WavefunctionOutputGeneratorPython.cpp b/src/Utils/Python/WavefunctionOutputGeneratorPython.cpp index 9bd4df5..71e08e3 100644 --- a/src/Utils/Python/WavefunctionOutputGeneratorPython.cpp +++ b/src/Utils/Python/WavefunctionOutputGeneratorPython.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Settings.h" diff --git a/src/Utils/Python/pkginit.py b/src/Utils/Python/pkginit.py index 4238165..ad35b47 100644 --- a/src/Utils/Python/pkginit.py +++ b/src/Utils/Python/pkginit.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -27,7 +27,7 @@ spec.loader.exec_module(module) # Step 2: Load the accompanying C++ module -manager = module.core.ModuleManager() +manager = module.core.ModuleManager.get_instance() # scine_utilities provides both Gaussian and Orca, maybe more later. Testing # for one should be enough to ensure the the module is present. if not manager.module_loaded('Gaussian'): diff --git a/src/Utils/Python/setup.py b/src/Utils/Python/setup.py index 8909537..2d29327 100644 --- a/src/Utils/Python/setup.py +++ b/src/Utils/Python/setup.py @@ -1,5 +1,5 @@ __copyright__ = """This code is licensed under the 3-clause BSD license. -Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. +Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group. See LICENSE.txt for details. """ @@ -53,7 +53,7 @@ def collect_data(pkg_name: str) -> Dict[str, List[str]]: setuptools.setup( name="scine_utilities", version="@PROJECT_VERSION@", - author="ETH Zurich, Laboratory of Physical Chemistry, Reiher Group", + author="ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group", author_email="scine@phys.chem.ethz.ch", description="Utilities used in all SCINE modules", long_description=long_description, diff --git a/src/Utils/Tests/AtomicGtos.cpp b/src/Utils/Tests/AtomicGtos.cpp index d5702a0..012c008 100644 --- a/src/Utils/Tests/AtomicGtos.cpp +++ b/src/Utils/Tests/AtomicGtos.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Bonds/BondDetectorTest.cpp b/src/Utils/Tests/Bonds/BondDetectorTest.cpp index 5dc41cb..31f3d42 100644 --- a/src/Utils/Tests/Bonds/BondDetectorTest.cpp +++ b/src/Utils/Tests/Bonds/BondDetectorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondDetector.h" diff --git a/src/Utils/Tests/Bonds/BondOrderCollectionTest.cpp b/src/Utils/Tests/Bonds/BondOrderCollectionTest.cpp index 4f9b9e0..af13086 100644 --- a/src/Utils/Tests/Bonds/BondOrderCollectionTest.cpp +++ b/src/Utils/Tests/Bonds/BondOrderCollectionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondOrderCollection.h" diff --git a/src/Utils/Tests/Bonds/SolidStateBondDetectorTest.cpp b/src/Utils/Tests/Bonds/SolidStateBondDetectorTest.cpp index 2efce79..2df45c1 100644 --- a/src/Utils/Tests/Bonds/SolidStateBondDetectorTest.cpp +++ b/src/Utils/Tests/Bonds/SolidStateBondDetectorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondOrderCollection.h" diff --git a/src/Utils/Tests/CalculatorBasics/CalculationRoutinesTest.cpp b/src/Utils/Tests/CalculatorBasics/CalculationRoutinesTest.cpp index c023446..b9d60c1 100644 --- a/src/Utils/Tests/CalculatorBasics/CalculationRoutinesTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/CalculationRoutinesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/CalculatorBasics/PropertyListTest.cpp b/src/Utils/Tests/CalculatorBasics/PropertyListTest.cpp index 6a8d0cd..19cdd4d 100644 --- a/src/Utils/Tests/CalculatorBasics/PropertyListTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/PropertyListTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -21,16 +21,34 @@ class APropertyListTest : public Test { TEST_F(APropertyListTest, CanAddEnergy) { aPropertyList.addProperty(Property::Energy); + ASSERT_TRUE(aPropertyList.containsSubSet(Property::Energy)); } TEST_F(APropertyListTest, CanAddGradient) { aPropertyList.addProperty(Property::Gradients); + ASSERT_TRUE(aPropertyList.containsSubSet(Property::Gradients)); } TEST_F(APropertyListTest, CanAddHessian) { aPropertyList.addProperty(Property::Hessian); } +TEST_F(APropertyListTest, CanAddPartialHessian) { + aPropertyList.addProperty(Property::PartialHessian); +} + +TEST_F(APropertyListTest, CanAddMultipleProperties) { + auto a = PropertyList(Property::Energy); + a.addProperty(Property::Gradients); + a.addProperty(Property::Hessian); + auto b = PropertyList(); + b.addProperties(a); + ASSERT_TRUE(a.containsSubSet(Property::Energy) && a.containsSubSet(Property::Gradients) && + a.containsSubSet(Property::Hessian)); + ASSERT_TRUE(b.containsSubSet(Property::Energy) && b.containsSubSet(Property::Gradients) && + b.containsSubSet(Property::Hessian)); +} + TEST_F(APropertyListTest, CanAddMolecularDipole) { aPropertyList.addProperty(Property::Dipole); } @@ -45,13 +63,21 @@ TEST_F(APropertyListTest, CanAddElectronMatrices) { TEST_F(APropertyListTest, CanAddEverything) { aPropertyList.addProperty( - Property::Energy | Property::Gradients | Property::Hessian | Property::AtomicHessians | Property::Dipole | - Property::DipoleGradient | Property::DipoleMatrixAO | Property::DipoleMatrixMO | Property::DensityMatrix | - Property::OneElectronMatrix | Property::TwoElectronMatrix | Property::OverlapMatrix | - Property::CoefficientMatrix | Property::OrbitalEnergies | Property::ElectronicOccupation | - Property::Thermochemistry | Property::ExcitedStates | Property::AOtoAtomMapping | Property::AtomicCharges | - Property::BondOrderMatrix | Property::Description | Property::SuccessfulCalculation | Property::ProgramName | - Property::PointChargesGradients | Property::AtomicGtos | Property::GridOccupation | Property::StressTensor); + Property::Energy | Property::Gradients | Property::Hessian | Property::PartialHessian | Property::AtomicHessians | + Property::Dipole | Property::DipoleGradient | Property::DipoleMatrixAO | Property::DipoleMatrixMO | + Property::DensityMatrix | Property::OneElectronMatrix | Property::TwoElectronMatrix | Property::OverlapMatrix | + Property::CoefficientMatrix | Property::OrbitalEnergies | Property::ElectronicOccupation | Property::Thermochemistry | + Property::ExcitedStates | Property::AOtoAtomMapping | Property::AtomicCharges | Property::BondOrderMatrix | + Property::Description | Property::SuccessfulCalculation | Property::ProgramName | Property::PointChargesGradients | + Property::MoessbauerParameter | Property::AtomicGtos | Property::GridOccupation | Property::StressTensor); +} + +TEST_F(APropertyListTest, CanRemoveAProperty) { + PropertyList newPropertyList; + newPropertyList.addProperty(Property::Energy | Property::Hessian); + newPropertyList.removeProperty(Property::Hessian); + ASSERT_FALSE(newPropertyList.containsSubSet(Utils::Property::Hessian)); + ASSERT_TRUE(newPropertyList.containsSubSet(Utils::Property::Energy)); } } // namespace Tests diff --git a/src/Utils/Tests/CalculatorBasics/ResultsAutoCompleterTest.cpp b/src/Utils/Tests/CalculatorBasics/ResultsAutoCompleterTest.cpp index fa35599..d64b8d2 100644 --- a/src/Utils/Tests/CalculatorBasics/ResultsAutoCompleterTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/ResultsAutoCompleterTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/CalculatorBasics/ResultsTest.cpp b/src/Utils/Tests/CalculatorBasics/ResultsTest.cpp index 11538f6..d451e4c 100644 --- a/src/Utils/Tests/CalculatorBasics/ResultsTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/ResultsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -272,6 +272,46 @@ TEST_F(AResultsTest, CanReturnAllContainedPropertiesList) { differentPropertyList.containsSubSet(containedPropertyList)); } +TEST_F(AResultsTest, CanAddResults) { + arbitraryResults.set(arbitraryEnergy); + arbitraryResults.set(arbitraryTwoElectronMatrix); + + PropertyList samePropertyList; + samePropertyList.addProperty(Property::Energy); + samePropertyList.addProperty(Property::TwoElectronMatrix); + + PropertyList differentPropertyList; + differentPropertyList.addProperty(Property::Energy); + differentPropertyList.addProperty(Property::Gradients); + + PropertyList containedPropertyList = arbitraryResults.allContainedProperties(); + + ASSERT_TRUE(containedPropertyList.containsSubSet(samePropertyList) && samePropertyList.containsSubSet(containedPropertyList)); + ASSERT_FALSE(containedPropertyList.containsSubSet(differentPropertyList) && + differentPropertyList.containsSubSet(containedPropertyList)); + + Results rhs; + rhs.set(42.0); + rhs.set(true); + auto combinedResults = arbitraryResults + rhs; + + ASSERT_LT(std::fabs(rhs.get() - 42.0), 1e-6); + ASSERT_LT(std::fabs(combinedResults.get() - 42.0), 1e-6); + + containedPropertyList = combinedResults.allContainedProperties(); + + PropertyList combinedPropertyList; + combinedPropertyList.addProperty(Property::Energy); + combinedPropertyList.addProperty(Property::SuccessfulCalculation); + combinedPropertyList.addProperty(Property::TwoElectronMatrix); + + ASSERT_TRUE(containedPropertyList.containsSubSet(samePropertyList)); + ASSERT_FALSE(containedPropertyList.containsSubSet(differentPropertyList) && + differentPropertyList.containsSubSet(containedPropertyList)); + ASSERT_TRUE(containedPropertyList.containsSubSet(combinedPropertyList) && + combinedPropertyList.containsSubSet(containedPropertyList)); +} + } // namespace Tests } // namespace Utils } // namespace Scine diff --git a/src/Utils/Tests/CalculatorBasics/SharedMemoryTest.cpp b/src/Utils/Tests/CalculatorBasics/SharedMemoryTest.cpp index da9437a..2d4d7a0 100644 --- a/src/Utils/Tests/CalculatorBasics/SharedMemoryTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/SharedMemoryTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/CalculatorBasics/StatesHandlerTest.cpp b/src/Utils/Tests/CalculatorBasics/StatesHandlerTest.cpp index 69db063..22c7619 100644 --- a/src/Utils/Tests/CalculatorBasics/StatesHandlerTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/StatesHandlerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/CalculatorBasics/TestCalculatorTest.cpp b/src/Utils/Tests/CalculatorBasics/TestCalculatorTest.cpp index f7d031d..b75924d 100644 --- a/src/Utils/Tests/CalculatorBasics/TestCalculatorTest.cpp +++ b/src/Utils/Tests/CalculatorBasics/TestCalculatorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Tested File */ diff --git a/src/Utils/Tests/ConstantsTest.cpp b/src/Utils/Tests/ConstantsTest.cpp index 7615742..df8092e 100644 --- a/src/Utils/Tests/ConstantsTest.cpp +++ b/src/Utils/Tests/ConstantsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Constants.h" diff --git a/src/Utils/Tests/DataStructures/AtomsOrbitalIndexesTest.cpp b/src/Utils/Tests/DataStructures/AtomsOrbitalIndexesTest.cpp index 571bc9e..557510f 100644 --- a/src/Utils/Tests/DataStructures/AtomsOrbitalIndexesTest.cpp +++ b/src/Utils/Tests/DataStructures/AtomsOrbitalIndexesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -48,4 +48,4 @@ TEST_F(AnAtomOrbitalIndexesTest, CanBeClearedAndResized) { } } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/DataStructures/IntegralsTest.cpp b/src/Utils/Tests/DataStructures/IntegralsTest.cpp index 19235ec..f9db20c 100644 --- a/src/Utils/Tests/DataStructures/IntegralsTest.cpp +++ b/src/Utils/Tests/DataStructures/IntegralsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -52,4 +52,4 @@ TEST_F(BasisSetTest, CorrectIDs) { } // namespace Integrals } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/DataStructures/MatrixWithDerivativesTest.cpp b/src/Utils/Tests/DataStructures/MatrixWithDerivativesTest.cpp index c958fd0..be4ed6c 100644 --- a/src/Utils/Tests/DataStructures/MatrixWithDerivativesTest.cpp +++ b/src/Utils/Tests/DataStructures/MatrixWithDerivativesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/DataStructures/MultipoleMatrixTest.cpp b/src/Utils/Tests/DataStructures/MultipoleMatrixTest.cpp index 6169125..a085b41 100644 --- a/src/Utils/Tests/DataStructures/MultipoleMatrixTest.cpp +++ b/src/Utils/Tests/DataStructures/MultipoleMatrixTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/DataStructures/PeriodicBoundariesTest.cpp b/src/Utils/Tests/DataStructures/PeriodicBoundariesTest.cpp index 6412521..87d8bf2 100644 --- a/src/Utils/Tests/DataStructures/PeriodicBoundariesTest.cpp +++ b/src/Utils/Tests/DataStructures/PeriodicBoundariesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -42,7 +42,6 @@ class APeriodicBoundariesTest : public Test { Eigen::Vector3d angles2; private: - // void TestBody() override { void SetUp() override { randomPositions1 = Eigen::MatrixX3d::Random(50, 3); randomPositions2 = Eigen::MatrixX3d::Random(50, 3); diff --git a/src/Utils/Tests/DataStructures/SingleParticleEnergiesTest.cpp b/src/Utils/Tests/DataStructures/SingleParticleEnergiesTest.cpp index 8fc76ec..4b19627 100644 --- a/src/Utils/Tests/DataStructures/SingleParticleEnergiesTest.cpp +++ b/src/Utils/Tests/DataStructures/SingleParticleEnergiesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/DataStructures/SlaterToGaussianTest.cpp b/src/Utils/Tests/DataStructures/SlaterToGaussianTest.cpp index 2497efc..efe4993 100644 --- a/src/Utils/Tests/DataStructures/SlaterToGaussianTest.cpp +++ b/src/Utils/Tests/DataStructures/SlaterToGaussianTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Dftd3/Dftd3AtomTest.cpp b/src/Utils/Tests/Dftd3/Dftd3AtomTest.cpp index 52a89ff..683019b 100644 --- a/src/Utils/Tests/Dftd3/Dftd3AtomTest.cpp +++ b/src/Utils/Tests/Dftd3/Dftd3AtomTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Dftd3/Dftd3Atom.h" diff --git a/src/Utils/Tests/Dftd3/Dftd3Test.cpp b/src/Utils/Tests/Dftd3/Dftd3Test.cpp index 08c4942..6806974 100644 --- a/src/Utils/Tests/Dftd3/Dftd3Test.cpp +++ b/src/Utils/Tests/Dftd3/Dftd3Test.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Dftd3/Dftd3.h" diff --git a/src/Utils/Tests/GeometricDerivatives/AdiabaticModeLocalizerTest.cpp b/src/Utils/Tests/GeometricDerivatives/AdiabaticModeLocalizerTest.cpp index 3d39776..d13863e 100644 --- a/src/Utils/Tests/GeometricDerivatives/AdiabaticModeLocalizerTest.cpp +++ b/src/Utils/Tests/GeometricDerivatives/AdiabaticModeLocalizerTest.cpp @@ -1,13 +1,14 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Constants.h" #include "Utils/GeometricDerivatives/AdiabaticModeLocalizer.h" #include "Utils/IO/ChemicalFileFormats/XyzStreamHandler.h" +#include "Utils/MSVCCompatibility.h" #include "Utils/MolecularTrajectory.h" #include #include diff --git a/src/Utils/Tests/GeometricDerivatives/HessianUtilitiesTest.cpp b/src/Utils/Tests/GeometricDerivatives/HessianUtilitiesTest.cpp index ebdefdf..0003137 100644 --- a/src/Utils/Tests/GeometricDerivatives/HessianUtilitiesTest.cpp +++ b/src/Utils/Tests/GeometricDerivatives/HessianUtilitiesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/GeometricDerivatives/NormalModesTest.cpp b/src/Utils/Tests/GeometricDerivatives/NormalModesTest.cpp index edd194d..3252aa0 100644 --- a/src/Utils/Tests/GeometricDerivatives/NormalModesTest.cpp +++ b/src/Utils/Tests/GeometricDerivatives/NormalModesTest.cpp @@ -1,10 +1,11 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ +#include "Utils/MSVCCompatibility.h" #include #include #include @@ -22,6 +23,7 @@ class ANormalModesTest : public Test { DisplacementCollection displ; PositionCollection pos; ElementTypeCollection elements; + Eigen::MatrixXd waterHessian = Eigen::MatrixXd::Zero(9, 9); protected: void SetUp() override { @@ -42,6 +44,41 @@ class ANormalModesTest : public Test { displ.row(1) = Position(0.0, 0.32, 0.28); displ.row(2) = Position(0.42, 0.0, 0.0); displ.row(3) = Position(0.1, 0.0, 0.7); + + waterHessian(0, 0) = 0.438912E+00; + waterHessian(0, 2) = 0.276724E+00; + waterHessian(2, 0) = 0.276724E+00; + waterHessian(0, 3) = -0.401975E+00; + waterHessian(3, 0) = -0.401975E+00; + waterHessian(0, 5) = -0.216312E+00; + waterHessian(5, 0) = -0.216312E+00; + waterHessian(0, 6) = -0.369362E-01; + waterHessian(6, 0) = -0.369362E-01; + waterHessian(0, 8) = -0.604124E-01; + waterHessian(8, 0) = -0.604124E-01; + waterHessian(2, 2) = 0.300103E+00; + waterHessian(2, 3) = -0.337137E+00; + waterHessian(3, 2) = -0.337137E+00; + waterHessian(2, 5) = -0.317450E+00; + waterHessian(5, 2) = -0.317450E+00; + waterHessian(2, 6) = 0.604124E-01; + waterHessian(6, 2) = 0.604124E-01; + waterHessian(2, 8) = 0.173467E-01; + waterHessian(8, 2) = 0.173467E-01; + waterHessian(3, 3) = 0.803951E+00; + waterHessian(3, 6) = -0.401975E+00; + waterHessian(6, 3) = -0.401975E+00; + waterHessian(3, 8) = 0.337137E+00; + waterHessian(8, 3) = 0.337137E+00; + waterHessian(5, 5) = 0.634900E+00; + waterHessian(5, 6) = 0.216312E+00; + waterHessian(6, 5) = 0.216312E+00; + waterHessian(5, 8) = -0.317450E+00; + waterHessian(8, 5) = -0.317450E+00; + waterHessian(6, 6) = 0.438912E+00; + waterHessian(6, 8) = -0.276724E+00; + waterHessian(8, 6) = -0.276724E+00; + waterHessian(8, 8) = 0.300103E+00; } }; @@ -80,46 +117,48 @@ TEST_F(ANormalModesTest, CheckCorrectNormalizationOfNormalModes) { positions.row(1) = Position(0.0000000, 0.0, -0.1653507); positions.row(2) = Position(-0.7493682, 0.0, 0.4424329); - // Hessian matrix - Eigen::MatrixXd hessian = Eigen::MatrixXd::Zero(9, 9); - hessian(0, 0) = 0.438912E+00; - hessian(0, 2) = 0.276724E+00; - hessian(2, 0) = 0.276724E+00; - hessian(0, 3) = -0.401975E+00; - hessian(3, 0) = -0.401975E+00; - hessian(0, 5) = -0.216312E+00; - hessian(5, 0) = -0.216312E+00; - hessian(0, 6) = -0.369362E-01; - hessian(6, 0) = -0.369362E-01; - hessian(0, 8) = -0.604124E-01; - hessian(8, 0) = -0.604124E-01; - hessian(2, 2) = 0.300103E+00; - hessian(2, 3) = -0.337137E+00; - hessian(3, 2) = -0.337137E+00; - hessian(2, 5) = -0.317450E+00; - hessian(5, 2) = -0.317450E+00; - hessian(2, 6) = 0.604124E-01; - hessian(6, 2) = 0.604124E-01; - hessian(2, 8) = 0.173467E-01; - hessian(8, 2) = 0.173467E-01; - hessian(3, 3) = 0.803951E+00; - hessian(3, 6) = -0.401975E+00; - hessian(6, 3) = -0.401975E+00; - hessian(3, 8) = 0.337137E+00; - hessian(8, 3) = 0.337137E+00; - hessian(5, 5) = 0.634900E+00; - hessian(5, 6) = 0.216312E+00; - hessian(6, 5) = 0.216312E+00; - hessian(5, 8) = -0.317450E+00; - hessian(8, 5) = -0.317450E+00; - hessian(6, 6) = 0.438912E+00; - hessian(6, 8) = -0.276724E+00; - hessian(8, 6) = -0.276724E+00; - hessian(8, 8) = 0.300103E+00; + // Tests the normalization + auto normalizedContainer = NormalModeAnalysis::calculateNormalModes(waterHessian, elements, positions); + auto unnormalizedContainer = NormalModeAnalysis::calculateNormalModes(waterHessian, elements, positions, false); + for (int iMode = 0; iMode < 3; iMode++) { + double modeNorm = Eigen::Map(const_cast(normalizedContainer.getMode(iMode).data()), 9).norm(); + ASSERT_THAT(modeNorm, DoubleNear(1., 1e-8)); + } + + // Check the coherence between the mw and non-mw normal-modes + Eigen::VectorXd mwFromGaussian(3); + mwFromGaussian << 1.0785, 1.0491, 1.0774; + for (int iMode = 0; iMode < 3; iMode++) { + double reducedMass = + Eigen::Map(const_cast(unnormalizedContainer.getMode(iMode).data()), 9).norm(); + // We don't expect perfect equality since the management of the rotational modes is different + ASSERT_THAT(1. / std::pow(reducedMass, 2), DoubleNear(mwFromGaussian[iMode], 2e-3)); + } +} + +// Identical to test with full Hessian, but with a partial Hessian (that is a full Hessian in this test) +TEST_F(ANormalModesTest, CheckCorrectNormalizationOfNormalModesFullPartialHessian) { + // Elements type + ElementTypeCollection elements; + elements.push_back(ElementType::H); + elements.push_back(ElementType::O); + elements.push_back(ElementType::H); + + // Positions + PositionCollection positions; + positions.resize(3, 3); + positions.row(0) = Position(0.7493682, 0.0, 0.4424329); + positions.row(1) = Position(0.0000000, 0.0, -0.1653507); + positions.row(2) = Position(-0.7493682, 0.0, 0.4424329); + + auto atoms = AtomCollection(elements, positions); + + std::vector indices = {0, 1, 2}; + auto partialHessian = PartialHessian(waterHessian, indices); // Tests the normalization - auto normalizedContainer = NormalModeAnalysis::calculateNormalModes(hessian, elements, positions); - auto unnormalizedContainer = NormalModeAnalysis::calculateNormalModes(hessian, elements, positions, false); + auto normalizedContainer = NormalModeAnalysis::calculateNormalModes(partialHessian, atoms); + auto unnormalizedContainer = NormalModeAnalysis::calculateNormalModes(partialHessian, elements, positions, false); for (int iMode = 0; iMode < 3; iMode++) { double modeNorm = Eigen::Map(const_cast(normalizedContainer.getMode(iMode).data()), 9).norm(); ASSERT_THAT(modeNorm, DoubleNear(1., 1e-8)); @@ -136,6 +175,55 @@ TEST_F(ANormalModesTest, CheckCorrectNormalizationOfNormalModes) { } } +// Identical to test with full Hessian, but with a partial Hessian now with O removed +TEST_F(ANormalModesTest, CheckCorrectNormalizationOfNormalModesTruePartialHessian) { + // Elements type + ElementTypeCollection elements; + elements.push_back(ElementType::H); + elements.push_back(ElementType::O); + elements.push_back(ElementType::H); + + // Positions + PositionCollection positions; + positions.resize(3, 3); + positions.row(0) = Position(0.7493682, 0.0, 0.4424329); + positions.row(1) = Position(0.0000000, 0.0, -0.1653507); + positions.row(2) = Position(-0.7493682, 0.0, 0.4424329); + + auto atoms = AtomCollection(elements, positions); + + // Hessian matrix + Eigen::MatrixXd hessian = Eigen::MatrixXd::Zero(6, 6); + hessian.block<3, 3>(0, 0) = waterHessian.block<3, 3>(0, 0); + hessian.block<3, 3>(3, 3) = waterHessian.block<3, 3>(6, 6); + + std::vector indices = {0, 2}; + auto partialHessian = PartialHessian(hessian, indices); + + // Tests the normalization + auto normalizedContainer = NormalModeAnalysis::calculateNormalModes(partialHessian, atoms); + auto unnormalizedContainer = NormalModeAnalysis::calculateNormalModes(partialHessian, elements, positions, false); + for (int iMode = 0; iMode < 1; iMode++) { + double modeNorm = Eigen::Map(const_cast(normalizedContainer.getMode(iMode).data()), 9).norm(); + ASSERT_THAT(modeNorm, DoubleNear(1., 1e-8)); + } + // we loose 2 modes, because of reduced symmetry in the system, remaining modes are padded with zeros + for (int iMode = 1; iMode < 3; iMode++) { + double modeNorm = Eigen::Map(const_cast(normalizedContainer.getMode(iMode).data()), 9).norm(); + ASSERT_THAT(modeNorm, DoubleNear(0.0, 1e-8)); + } + + // Check the coherence between the mw and non-mw normal-modes + Eigen::VectorXd mwFromGaussian(3); + mwFromGaussian << 1.0785, 1.0491, 1.0774; + for (int iMode = 0; iMode < 1; iMode++) { + double reducedMass = + Eigen::Map(const_cast(unnormalizedContainer.getMode(iMode).data()), 9).norm(); + // Even larger error than for full Hessian because we are ignoring the oxygen + ASSERT_THAT(1. / std::pow(reducedMass, 2), DoubleNear(mwFromGaussian[iMode], 1e-1)); + } +} + TEST_F(ANormalModesTest, ReturnsCorrectModeAndMolecularTrajectoryOfMode) { AtomCollection structure(elements, pos); diff --git a/src/Utils/Tests/GeometricDerivatives/NumericalHessianCalculatorTest.cpp b/src/Utils/Tests/GeometricDerivatives/NumericalHessianCalculatorTest.cpp index 7b200df..a10026a 100644 --- a/src/Utils/Tests/GeometricDerivatives/NumericalHessianCalculatorTest.cpp +++ b/src/Utils/Tests/GeometricDerivatives/NumericalHessianCalculatorTest.cpp @@ -1,11 +1,12 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/GeometricDerivatives/NumericalHessianCalculator.h" #include "Utils/GeometryOptimization/IrcOptimizer.h" +#include "Utils/MSVCCompatibility.h" #include #include #include @@ -118,6 +119,9 @@ class HessianMockCalculator : public CloneInterface state) final { auto mockstate = std::dynamic_pointer_cast(state); } + bool allowsPythonGILRelease() const override { + return true; + }; private: AtomCollection structure_; diff --git a/src/Utils/Tests/Geometry/AtomCollectionTest.cpp b/src/Utils/Tests/Geometry/AtomCollectionTest.cpp index b3f4b77..4f74615 100644 --- a/src/Utils/Tests/Geometry/AtomCollectionTest.cpp +++ b/src/Utils/Tests/Geometry/AtomCollectionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/AtomCollection.h" @@ -22,7 +22,7 @@ class AtomCollectionTest : public Test { PositionCollection randomPositions; private: - void TestBody() override { + void SetUp() final { randomElements = ElementTypeCollection{ElementType::Am, ElementType::Ce, ElementType::Ca}; randomPositions = Eigen::MatrixX3d::Random(3, 3); } @@ -46,7 +46,8 @@ TEST_F(AtomCollectionTest, HasSizeConstructor) { TEST_F(AtomCollectionTest, CanBeGeneratedFromElementTypeAndPositionCollections) { AtomCollection atoms(randomElements, randomPositions); - ASSERT_THAT(atoms.size(), Eq(randomElements.size())); + ASSERT_TRUE(randomElements.size() == 3); + ASSERT_TRUE(atoms.size() == randomElements.size()); for (int i = 0; i < atoms.size(); ++i) { auto atom = atoms[i]; ASSERT_THAT(atom.getElementType(), Eq(randomElements[i])); @@ -83,6 +84,20 @@ TEST_F(AtomCollectionTest, AtomsCanBeAdded) { ASSERT_THAT(atoms[atoms.size() - 1].getPosition(), Eq(randomPosition)); } +TEST_F(AtomCollectionTest, AtomsCanBeSwapped) { + AtomCollection atoms(randomElements, randomPositions); + AtomCollection other(randomElements, randomPositions); + ASSERT_TRUE(atoms.size() == 3); + ASSERT_TRUE(other.size() == 3); + ASSERT_TRUE(atoms == other); + other.swapIndices(0, 1); + ASSERT_FALSE(atoms == other); + ASSERT_TRUE(atoms[0].getElementType() == other[1].getElementType()); + ASSERT_TRUE(atoms[1].getElementType() == other[0].getElementType()); + ASSERT_TRUE(atoms[0].getPosition().isApprox(other[1].getPosition())); + ASSERT_TRUE(atoms[1].getPosition().isApprox(other[0].getPosition())); +} + TEST_F(AtomCollectionTest, AllowsForRangeBasedLoops) { AtomCollection atoms(randomElements, randomPositions); diff --git a/src/Utils/Tests/Geometry/ElementInfoTest.cpp b/src/Utils/Tests/Geometry/ElementInfoTest.cpp index 9700d67..ad87396 100644 --- a/src/Utils/Tests/Geometry/ElementInfoTest.cpp +++ b/src/Utils/Tests/Geometry/ElementInfoTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Geometry/GeometryTest.cpp b/src/Utils/Tests/Geometry/GeometryTest.cpp index 5709e57..e614fa3 100644 --- a/src/Utils/Tests/Geometry/GeometryTest.cpp +++ b/src/Utils/Tests/Geometry/GeometryTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/DataStructures/PeriodicBoundaries.h" diff --git a/src/Utils/Tests/Geometry/InternalCoordinatesTest.cpp b/src/Utils/Tests/Geometry/InternalCoordinatesTest.cpp index 1e81742..20fed5c 100644 --- a/src/Utils/Tests/Geometry/InternalCoordinatesTest.cpp +++ b/src/Utils/Tests/Geometry/InternalCoordinatesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry.h" diff --git a/src/Utils/Tests/Geometry/PeriodicSystemTest.cpp b/src/Utils/Tests/Geometry/PeriodicSystemTest.cpp index 6ed7540..54dcd7d 100644 --- a/src/Utils/Tests/Geometry/PeriodicSystemTest.cpp +++ b/src/Utils/Tests/Geometry/PeriodicSystemTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondDetector.h" diff --git a/src/Utils/Tests/Geometry/PositionCollectionTest.cpp b/src/Utils/Tests/Geometry/PositionCollectionTest.cpp index 5b26233..e8ef1e1 100644 --- a/src/Utils/Tests/Geometry/PositionCollectionTest.cpp +++ b/src/Utils/Tests/Geometry/PositionCollectionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Typenames.h" diff --git a/src/Utils/Tests/Geometry/StructuralCompletionTest.cpp b/src/Utils/Tests/Geometry/StructuralCompletionTest.cpp index 29f2bd6..5a9ee87 100644 --- a/src/Utils/Tests/Geometry/StructuralCompletionTest.cpp +++ b/src/Utils/Tests/Geometry/StructuralCompletionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -126,4 +126,4 @@ void StructuralCompletionTest::assertAngleIsCorrect(const Eigen::RowVector3d v1, } /* namespace Tests */ } /* namespace Utils */ -} /* namespace Scine */ \ No newline at end of file +} /* namespace Scine */ diff --git a/src/Utils/Tests/GeometryOptimizer/AfirOptimizerTest.cpp b/src/Utils/Tests/GeometryOptimizer/AfirOptimizerTest.cpp index 07ef7e9..6a42173 100644 --- a/src/Utils/Tests/GeometryOptimizer/AfirOptimizerTest.cpp +++ b/src/Utils/Tests/GeometryOptimizer/AfirOptimizerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/GeometryOptimization/AfirOptimizer.h" @@ -97,6 +97,9 @@ class AfirOptMockCalculator : public CloneInterface @@ -96,6 +96,9 @@ class QmmmGeoOptMockCalculator : public Core::Calculator { bool supportsMethodFamily(const std::string& methodFamily) const final { return methodFamily == "QMMM"; } + bool allowsPythonGILRelease() const override { + return true; + }; private: AtomCollection structure_; @@ -179,7 +182,6 @@ TEST_F(AQmmmGeometryOptimizerTest, QmmmGeometryOptimizerConvergenceWorksCorrectl // microiterations are performed. auto cyclesTwo = qmmmGeometryOptimizer.optimize(s2, log); EXPECT_TRUE(cyclesTwo > 1); // Should converge in more than 1 cycle. - EXPECT_TRUE(cyclesOne > cyclesTwo); // Reset numberOfCalculations = 0; @@ -195,9 +197,6 @@ TEST_F(AQmmmGeometryOptimizerTest, QmmmGeometryOptimizerConvergenceWorksCorrectl // It performs only 5 environment relaxation steps in between the full opts. auto cyclesThree = qmmmGeometryOptimizer.optimize(s3, log); - EXPECT_TRUE(cyclesOne < cyclesThree); - EXPECT_TRUE(cyclesTwo < cyclesThree); - Utils::PositionCollection optimizedPositions = s3.getPositions(); for (int i = 0; i < optimizedPositions.rows(); ++i) { for (int j = 0; j < 3; ++j) { diff --git a/src/Utils/Tests/GeometryOptimizer/UnitCellGeometryOptimizerTest.cpp b/src/Utils/Tests/GeometryOptimizer/UnitCellGeometryOptimizerTest.cpp index 7cc0c4f..ca49c02 100644 --- a/src/Utils/Tests/GeometryOptimizer/UnitCellGeometryOptimizerTest.cpp +++ b/src/Utils/Tests/GeometryOptimizer/UnitCellGeometryOptimizerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/GeometryOptimization/GeometryOptimization.h" @@ -206,6 +206,9 @@ class UnitCellGeoOptMockCalculator : public Core::Calculator { inline static PeriodicBoundaries getIdealPbc() { return PeriodicBoundaries(10.0); }; + bool allowsPythonGILRelease() const override { + return true; + }; private: AtomCollection structure_; diff --git a/src/Utils/Tests/IO/ChemicalFileHandlerTest.cpp b/src/Utils/Tests/IO/ChemicalFileHandlerTest.cpp index 185600e..df93800 100644 --- a/src/Utils/Tests/IO/ChemicalFileHandlerTest.cpp +++ b/src/Utils/Tests/IO/ChemicalFileHandlerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/IO/FormattedIOUtilsTest.cpp b/src/Utils/Tests/IO/FormattedIOUtilsTest.cpp index 6bb88ad..1ce845a 100644 --- a/src/Utils/Tests/IO/FormattedIOUtilsTest.cpp +++ b/src/Utils/Tests/IO/FormattedIOUtilsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/IO/FormattedStringTest.cpp b/src/Utils/Tests/IO/FormattedStringTest.cpp index 82142d1..0ada851 100644 --- a/src/Utils/Tests/IO/FormattedStringTest.cpp +++ b/src/Utils/Tests/IO/FormattedStringTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/IO/MolStreamIOTest.cpp b/src/Utils/Tests/IO/MolStreamIOTest.cpp index 8fc3797..46a9bdd 100644 --- a/src/Utils/Tests/IO/MolStreamIOTest.cpp +++ b/src/Utils/Tests/IO/MolStreamIOTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/IO/MolecularTrajectoryIOTest.cpp b/src/Utils/Tests/IO/MolecularTrajectoryIOTest.cpp index 2fe20f8..317120b 100644 --- a/src/Utils/Tests/IO/MolecularTrajectoryIOTest.cpp +++ b/src/Utils/Tests/IO/MolecularTrajectoryIOTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -21,5 +21,17 @@ TEST(AMolecularTrajectoryIOTest, CanReadMolecularTrajectory) { } } +TEST(AMolecularTrajectoryIOTest, CanReadPdbTrajectory) { + struct stat buffer; + if (stat("Resources/trajectory.pdb", &buffer) == 0) { + ASSERT_NO_THROW(MolecularTrajectoryIO::read(MolecularTrajectoryIO::format::pdb, "Resources/trajectory.pdb")); + const auto trj = MolecularTrajectoryIO::read(MolecularTrajectoryIO::format::pdb, "Resources/trajectory.pdb"); + ElementTypeCollection referenceElements{ElementType::C, ElementType::C, ElementType::O, + ElementType::H, ElementType::H, ElementType::H, + ElementType::H, ElementType::H, ElementType::H}; + ASSERT_EQ(trj.getElementTypes(), referenceElements); + } +} + } // namespace Utils } // namespace Scine diff --git a/src/Utils/Tests/IO/OpenBabelStreamIOTest.cpp b/src/Utils/Tests/IO/OpenBabelStreamIOTest.cpp index 8a58b13..e3be1ea 100644 --- a/src/Utils/Tests/IO/OpenBabelStreamIOTest.cpp +++ b/src/Utils/Tests/IO/OpenBabelStreamIOTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/IO/PdbStreamIOTest.cpp b/src/Utils/Tests/IO/PdbStreamIOTest.cpp index 62f695f..85a9b21 100644 --- a/src/Utils/Tests/IO/PdbStreamIOTest.cpp +++ b/src/Utils/Tests/IO/PdbStreamIOTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -9,7 +9,6 @@ #include #include #include -#include #include #include @@ -174,7 +173,7 @@ TEST_F(PdbStreamHandlerTest, Selfconsistent) { for (const auto& PDBInput : {tyrosine, structureWithOverlay}) { std::stringstream in(PDBInput), out; auto structure = handler.read(in); - handler.write(out, structure[0], "Test PDB file"); + handler.write(out, structure[0], BondOrderCollection(), "Test PDB file"); auto secondTime = handler.read(out); // Make sure that Hydrogens are parsed ASSERT_THAT(structure[0].size(), Eq(secondTime[0].size())); @@ -220,7 +219,7 @@ TEST_F(PdbStreamHandlerTest, CommentIsSetCorrectly) { std::stringstream in(tyrosine), out; auto structure = handler.read(in); // Pick same comment as in input - PdbStreamHandler::write(out, structure[0], "comment"); + PdbStreamHandler::write(out, structure[0], BondOrderCollection(), "comment"); std::string line; std::istringstream f(out.str()); std::getline(f, line); diff --git a/src/Utils/Tests/IO/XyzStreamIOTest.cpp b/src/Utils/Tests/IO/XyzStreamIOTest.cpp index 61ab2e4..82f6dd5 100644 --- a/src/Utils/Tests/IO/XyzStreamIOTest.cpp +++ b/src/Utils/Tests/IO/XyzStreamIOTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/IO/YamlTest.cpp b/src/Utils/Tests/IO/YamlTest.cpp index 9627ed3..78294e7 100644 --- a/src/Utils/Tests/IO/YamlTest.cpp +++ b/src/Utils/Tests/IO/YamlTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/AtomicSecondDerivativeCollectionTest.cpp b/src/Utils/Tests/Math/AtomicSecondDerivativeCollectionTest.cpp index 110de4e..ef5c3c9 100644 --- a/src/Utils/Tests/Math/AtomicSecondDerivativeCollectionTest.cpp +++ b/src/Utils/Tests/Math/AtomicSecondDerivativeCollectionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -46,4 +46,4 @@ TEST_F(ASecondDerivativeCollectionTest, WorksCorrectly) { } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/BSplineCorrectnessTest.cpp b/src/Utils/Tests/Math/BSplines/BSplineCorrectnessTest.cpp index ea0c676..e687f00 100644 --- a/src/Utils/Tests/Math/BSplines/BSplineCorrectnessTest.cpp +++ b/src/Utils/Tests/Math/BSplines/BSplineCorrectnessTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -133,4 +133,4 @@ TEST_F(ABSplineCorrectnessTest, CompareEvaluationMethods) { } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/BSplineKnotInserterTest.cpp b/src/Utils/Tests/Math/BSplines/BSplineKnotInserterTest.cpp index a3eae62..fc9dabf 100644 --- a/src/Utils/Tests/Math/BSplines/BSplineKnotInserterTest.cpp +++ b/src/Utils/Tests/Math/BSplines/BSplineKnotInserterTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -58,4 +58,4 @@ TEST_F(ABSplineKnotInserterTest, InsertNonExistingKnotDegree3) { } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/BSplineSplitterTest.cpp b/src/Utils/Tests/Math/BSplines/BSplineSplitterTest.cpp index f79c5b9..d1b31b2 100644 --- a/src/Utils/Tests/Math/BSplines/BSplineSplitterTest.cpp +++ b/src/Utils/Tests/Math/BSplines/BSplineSplitterTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -157,4 +157,4 @@ TEST_F(ABSplineSplitterTest, DisconnectednessDegree1) { } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/BSplineTest.cpp b/src/Utils/Tests/Math/BSplines/BSplineTest.cpp index 1e08932..9b03ec5 100644 --- a/src/Utils/Tests/Math/BSplines/BSplineTest.cpp +++ b/src/Utils/Tests/Math/BSplines/BSplineTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/BSplines/BSplineToolsTest.cpp b/src/Utils/Tests/Math/BSplines/BSplineToolsTest.cpp index 94c1690..e930af2 100644 --- a/src/Utils/Tests/Math/BSplines/BSplineToolsTest.cpp +++ b/src/Utils/Tests/Math/BSplines/BSplineToolsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -279,4 +279,4 @@ TEST_F(ABSplineToolsTest, RightOrEqualCorrectIdDegree3) { } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/ControlPointDerivativesTest.cpp b/src/Utils/Tests/Math/BSplines/ControlPointDerivativesTest.cpp index 0517e7b..1efe06f 100644 --- a/src/Utils/Tests/Math/BSplines/ControlPointDerivativesTest.cpp +++ b/src/Utils/Tests/Math/BSplines/ControlPointDerivativesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -147,4 +147,4 @@ TEST_F(BSplineControlPointDerivatives, AreZeroForSecondDerivativeIfTheControlPoi } // namespace Tests } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Tests/Math/BSplines/ReactionProfileInterpolationTest.cpp b/src/Utils/Tests/Math/BSplines/ReactionProfileInterpolationTest.cpp index ce34b73..74fc2e3 100644 --- a/src/Utils/Tests/Math/BSplines/ReactionProfileInterpolationTest.cpp +++ b/src/Utils/Tests/Math/BSplines/ReactionProfileInterpolationTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/DavidsonDiagonalizerTest.cpp b/src/Utils/Tests/Math/DavidsonDiagonalizerTest.cpp index 403f6bd..6ee82fe 100644 --- a/src/Utils/Tests/Math/DavidsonDiagonalizerTest.cpp +++ b/src/Utils/Tests/Math/DavidsonDiagonalizerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/DerivTest.cpp b/src/Utils/Tests/Math/DerivTest.cpp index 64e31fe..12046c7 100644 --- a/src/Utils/Tests/Math/DerivTest.cpp +++ b/src/Utils/Tests/Math/DerivTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/DerivativesContainerTest.cpp b/src/Utils/Tests/Math/DerivativesContainerTest.cpp index 9592f5b..078827e 100644 --- a/src/Utils/Tests/Math/DerivativesContainerTest.cpp +++ b/src/Utils/Tests/Math/DerivativesContainerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/FirstNDTest.cpp b/src/Utils/Tests/Math/FirstNDTest.cpp index 0f6ca57..b82a3d4 100644 --- a/src/Utils/Tests/Math/FirstNDTest.cpp +++ b/src/Utils/Tests/Math/FirstNDTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/Hessian1DTest.cpp b/src/Utils/Tests/Math/Hessian1DTest.cpp index 4d5aaa2..f94eb0d 100644 --- a/src/Utils/Tests/Math/Hessian1DTest.cpp +++ b/src/Utils/Tests/Math/Hessian1DTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/Hessian3DTest.cpp b/src/Utils/Tests/Math/Hessian3DTest.cpp index e9e95f2..2e59f23 100644 --- a/src/Utils/Tests/Math/Hessian3DTest.cpp +++ b/src/Utils/Tests/Math/Hessian3DTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/LinearSumAssignmentTest.cpp b/src/Utils/Tests/Math/LinearSumAssignmentTest.cpp index aa2f8c6..129f023 100644 --- a/src/Utils/Tests/Math/LinearSumAssignmentTest.cpp +++ b/src/Utils/Tests/Math/LinearSumAssignmentTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/MachineLearning/AtomicForcesManagerTest.cpp b/src/Utils/Tests/Math/MachineLearning/AtomicForcesManagerTest.cpp index 4bcacab..cd82c5f 100644 --- a/src/Utils/Tests/Math/MachineLearning/AtomicForcesManagerTest.cpp +++ b/src/Utils/Tests/Math/MachineLearning/AtomicForcesManagerTest.cpp @@ -1,10 +1,11 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ +#include "Utils/MSVCCompatibility.h" #include #include #include diff --git a/src/Utils/Tests/Math/MachineLearning/CoulombMatrixTest.cpp b/src/Utils/Tests/Math/MachineLearning/CoulombMatrixTest.cpp index 9aa1d16..1ffcbf2 100644 --- a/src/Utils/Tests/Math/MachineLearning/CoulombMatrixTest.cpp +++ b/src/Utils/Tests/Math/MachineLearning/CoulombMatrixTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/MachineLearning/GaussianProcessRegressionTest.cpp b/src/Utils/Tests/Math/MachineLearning/GaussianProcessRegressionTest.cpp index da43b30..5cf08d4 100644 --- a/src/Utils/Tests/Math/MachineLearning/GaussianProcessRegressionTest.cpp +++ b/src/Utils/Tests/Math/MachineLearning/GaussianProcessRegressionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/MachineLearning/KernelRidgeRegressionTest.cpp b/src/Utils/Tests/Math/MachineLearning/KernelRidgeRegressionTest.cpp index 0fc024d..f2052cf 100644 --- a/src/Utils/Tests/Math/MachineLearning/KernelRidgeRegressionTest.cpp +++ b/src/Utils/Tests/Math/MachineLearning/KernelRidgeRegressionTest.cpp @@ -1,10 +1,11 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ +#include "Utils/MSVCCompatibility.h" #include #include #include diff --git a/src/Utils/Tests/Math/MachineLearning/PrincipalComponentAnalysisTest.cpp b/src/Utils/Tests/Math/MachineLearning/PrincipalComponentAnalysisTest.cpp index 92a0912..844865f 100644 --- a/src/Utils/Tests/Math/MachineLearning/PrincipalComponentAnalysisTest.cpp +++ b/src/Utils/Tests/Math/MachineLearning/PrincipalComponentAnalysisTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Math/QuaternionFitTest.cpp b/src/Utils/Tests/Math/QuaternionFitTest.cpp index 8935bb4..3963f23 100644 --- a/src/Utils/Tests/Math/QuaternionFitTest.cpp +++ b/src/Utils/Tests/Math/QuaternionFitTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Math/VectorDerivatives3DTest.cpp b/src/Utils/Tests/Math/VectorDerivatives3DTest.cpp index 777ef0f..8be71fa 100644 --- a/src/Utils/Tests/Math/VectorDerivatives3DTest.cpp +++ b/src/Utils/Tests/Math/VectorDerivatives3DTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -117,4 +117,4 @@ TEST_F(AVectorDerivatives3DTest, IsCorrectForNorm) { } /* namespace Tests */ } /* namespace Utils */ -} /* namespace Scine */ \ No newline at end of file +} /* namespace Scine */ diff --git a/src/Utils/Tests/Module/Cp2kTest.cpp b/src/Utils/Tests/Module/Cp2kTest.cpp index 2fc95ea..929b843 100644 --- a/src/Utils/Tests/Module/Cp2kTest.cpp +++ b/src/Utils/Tests/Module/Cp2kTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Module/ExternalQCModulesTest.cpp b/src/Utils/Tests/Module/ExternalQCModulesTest.cpp index 3d6c1bc..32d3b54 100644 --- a/src/Utils/Tests/Module/ExternalQCModulesTest.cpp +++ b/src/Utils/Tests/Module/ExternalQCModulesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Module/GaussianTest.cpp b/src/Utils/Tests/Module/GaussianTest.cpp index a889e03..ddfe451 100644 --- a/src/Utils/Tests/Module/GaussianTest.cpp +++ b/src/Utils/Tests/Module/GaussianTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Module/LennardJonesTest.cpp b/src/Utils/Tests/Module/LennardJonesTest.cpp index 7c1923e..22a71b8 100644 --- a/src/Utils/Tests/Module/LennardJonesTest.cpp +++ b/src/Utils/Tests/Module/LennardJonesTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Module/MrccTest.cpp b/src/Utils/Tests/Module/MrccTest.cpp new file mode 100644 index 0000000..76c3dcb --- /dev/null +++ b/src/Utils/Tests/Module/MrccTest.cpp @@ -0,0 +1,241 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include "Utils/ExternalQC/MRCC/MrccCCCalculator.h" +#include "Utils/ExternalQC/MRCC/MrccDFTCalculator.h" +#include "Utils/ExternalQC/MRCC/MrccHFCalculator.h" +#include "Utils/ExternalQC/MRCC/MrccHelper.h" +#include "Utils/ExternalQC/MRCC/MrccIO.h" +#include "Utils/ExternalQC/MRCC/MrccMP2Calculator.h" +#include "Utils/ExternalQC/MRCC/MrccSettings.h" +#include "Utils/IO/NativeFilenames.h" +#include +#include +#include +#include +#include +#include + +using namespace testing; +namespace Scine { +namespace Utils { +namespace ExternalQC { +namespace Tests { + +class MrccTest : public Test { + public: + std::string ressourcesDir; + MrccSettings dftSettings; + AtomCollection methane; + + private: + void SetUp() final { + dftSettings.modifyInt(Utils::SettingsNames::externalProgramNProcs, 2); + dftSettings.modifyDouble(Utils::SettingsNames::selfConsistenceCriterion, 0.0001); + dftSettings.modifyInt(Utils::SettingsNames::molecularCharge, 1); + dftSettings.modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + dftSettings.modifyInt(Utils::SettingsNames::maxScfIterations, 125); + dftSettings.modifyString(Utils::SettingsNames::method, "PBE-D3BJ"); + dftSettings.modifyString(Utils::SettingsNames::basisSet, "def2-SVP"); + dftSettings.modifyString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory, "test_1"); + dftSettings.modifyString(Utils::SettingsNames::solvation, "iefpcm"); + dftSettings.modifyString(Utils::SettingsNames::solvent, "water"); + + boost::filesystem::path pathToResource = boost::dll::program_location().parent_path(); + pathToResource /= "Resources"; + ressourcesDir = NativeFilenames::combinePathSegments(pathToResource.string(), "MRCC"); + + std::stringstream stream2("5\n\n" + "C 0.00000000 0.00000001 -0.00000097\n" + "H 0.62612502 0.62612484 0.62613824\n" + "H -0.62612503 -0.62612486 0.62613824\n" + "H -0.62612481 0.62612463 -0.62613657\n" + "H 0.62612481 -0.62612464 -0.62613657\n"); + methane = Utils::XyzStreamHandler::read(stream2); + } +}; + +TEST_F(MrccTest, SettingsAreSetCorrectly) { + ASSERT_THAT(dftSettings.getInt(Utils::SettingsNames::externalProgramNProcs), Eq(2)); + ASSERT_THAT(dftSettings.getDouble(Utils::SettingsNames::selfConsistenceCriterion), Eq(0.0001)); + ASSERT_THAT(dftSettings.getInt(Utils::SettingsNames::molecularCharge), Eq(1)); + ASSERT_THAT(dftSettings.getInt(Utils::SettingsNames::spinMultiplicity), Eq(2)); + ASSERT_THAT(dftSettings.getInt(Utils::SettingsNames::maxScfIterations), Eq(125)); + ASSERT_THAT(dftSettings.getString(Utils::SettingsNames::method), Eq("PBE-D3BJ")); + ASSERT_THAT(dftSettings.getString(Utils::SettingsNames::basisSet), Eq("def2-SVP")); + ASSERT_THAT(dftSettings.getString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory), Eq("test_1")); + ASSERT_THAT(dftSettings.getString(Utils::SettingsNames::solvation), Eq("iefpcm")); + ASSERT_THAT(dftSettings.getString(Utils::SettingsNames::solvent), Eq("water")); +} + +TEST_F(MrccTest, ReadDFTOutput) { + MrccFiles files(ressourcesDir); + files.output = NativeFilenames::combinePathSegments(ressourcesDir, "dft.out"); + ; + MrccIO mrccIo(files, dftSettings, "DFT"); + const auto out = mrccIo.readOutput(); + const double energy = mrccIo.getEnergy(out); + EXPECT_NEAR(energy, -231.782146723901, 1e-9); +} + +TEST_F(MrccTest, ReadHFOutput) { + MrccFiles files(ressourcesDir); + auto hfSettings = dftSettings; + hfSettings.modifyString(Utils::SettingsNames::method, "HF"); + files.output = NativeFilenames::combinePathSegments(ressourcesDir, "hf.out"); + MrccIO mrccIo(files, hfSettings, "HF"); + const auto out = mrccIo.readOutput(); + const double energy = mrccIo.getEnergy(out); + EXPECT_NEAR(energy, -230.5359880664254888, 1e-9); +} + +TEST_F(MrccTest, ReadMP2Output) { + MrccFiles files(ressourcesDir); + auto mp2Settings = dftSettings; + mp2Settings.modifyString(Utils::SettingsNames::method, "LNO-MP2"); + files.output = NativeFilenames::combinePathSegments(ressourcesDir, "mp2.out"); + ; + MrccIO mrccIo(files, mp2Settings, "MP2"); + const auto out = mrccIo.readOutput(); + const double energy = mrccIo.getEnergy(out); + EXPECT_NEAR(energy, -231.314757631330, 1e-9); +} + +TEST_F(MrccTest, ReadCCSDOutput) { + MrccFiles files(ressourcesDir); + auto ccsdSettings = dftSettings; + ccsdSettings.modifyString(Utils::SettingsNames::method, "LNO-CCSD"); + files.output = NativeFilenames::combinePathSegments(ressourcesDir, "ccsd.out"); + ; + MrccIO mrccIo(files, ccsdSettings, "CC"); + const auto out = mrccIo.readOutput(); + const double energy = mrccIo.getEnergy(out); + EXPECT_NEAR(energy, -231.356548489232, 1e-9); +} + +TEST_F(MrccTest, ReadCCSD_TOutput) { + MrccFiles files(ressourcesDir); + auto ccsdtSettings = dftSettings; + ccsdtSettings.modifyString(Utils::SettingsNames::method, "LNO-CCSD(T)"); + files.output = NativeFilenames::combinePathSegments(ressourcesDir, "ccsd_t.out"); + ; + MrccIO mrccIo(files, ccsdtSettings, "CC"); + const auto out = mrccIo.readOutput(); + const double energy = mrccIo.getEnergy(out); + EXPECT_NEAR(energy, -231.391176960628, 1e-9); +} + +TEST_F(MrccTest, runHFCalculation) { + const char* mrccDir = std::getenv(MrccCalculator::binaryEnvVariable); + if (mrccDir) { + MrccHFCalculator calculator; + calculator.settings().modifyString(Utils::SettingsNames::method, "HF"); + calculator.settings().modifyString(Utils::SettingsNames::solvation, "iefpcm"); + calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.setRequiredProperties(Property::Energy); + calculator.setStructure(methane); + const auto res = calculator.calculate(""); + EXPECT_NEAR(res.get(), -40.169246, 1e-5); + + calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); + calculator.settings().modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + const auto res2 = calculator.calculate(""); + EXPECT_NEAR(res2.get(), -39.790963, 1e-5); + + boost::filesystem::remove_all(calculator.getCalculationDirectory()); + } +} + +TEST_F(MrccTest, runDFTCalculation) { + const char* mrccDir = std::getenv(MrccCalculator::binaryEnvVariable); + if (mrccDir) { + MrccDFTCalculator calculator; + calculator.settings().modifyString(Utils::SettingsNames::method, "pbe-d3bj"); + calculator.settings().modifyString(Utils::SettingsNames::solvation, "iefpcm"); + calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.setRequiredProperties(Property::Energy); + calculator.setStructure(methane); + const auto res = calculator.calculate(""); + EXPECT_NEAR(res.get(), -40.415282, 1e-5); + + calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); + calculator.settings().modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + const auto res2 = calculator.calculate(""); + EXPECT_NEAR(res2.get(), -39.99014, 1e-5); + + boost::filesystem::remove_all(calculator.getCalculationDirectory()); + } +} + +TEST_F(MrccTest, runCCSDCalculation) { + const char* mrccDir = std::getenv(MrccCalculator::binaryEnvVariable); + if (mrccDir) { + MrccCCCalculator calculator; + calculator.settings().modifyString(Utils::SettingsNames::method, "LNO-CCSD"); + calculator.settings().modifyString(Utils::SettingsNames::solvation, "iefpcm"); + calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.setRequiredProperties(Property::Energy); + calculator.setStructure(methane); + const auto res = calculator.calculate(""); + EXPECT_NEAR(res.get(), -40.353211, 1e-5); + + // At the moment MRCC cannot support open-shell LNO calculations. + // calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); + // calculator.settings().modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + // const auto res2 = calculator.calculate(""); + + boost::filesystem::remove_all(calculator.getCalculationDirectory()); + } +} + +TEST_F(MrccTest, runCCSD_TCalculation) { + const char* mrccDir = std::getenv(MrccCalculator::binaryEnvVariable); + if (mrccDir) { + MrccCCCalculator calculator; + calculator.settings().modifyString(Utils::SettingsNames::method, "LNO-CCSD(T)"); + calculator.settings().modifyString(Utils::SettingsNames::solvation, "iefpcm"); + calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.setRequiredProperties(Property::Energy); + calculator.setStructure(methane); + const auto res = calculator.calculate(""); + EXPECT_NEAR(res.get(), -40.356931, 1e-5); + + // At the moment MRCC cannot support open-shell LNO calculations. + // calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); + // calculator.settings().modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + // const auto res2 = calculator.calculate(""); + + boost::filesystem::remove_all(calculator.getCalculationDirectory()); + } +} + +TEST_F(MrccTest, runMP2Calculation) { + const char* mrccDir = std::getenv(MrccCalculator::binaryEnvVariable); + if (mrccDir) { + MrccMP2Calculator calculator; + calculator.settings().modifyString(Utils::SettingsNames::method, "LNO-MP2"); + calculator.settings().modifyString(Utils::SettingsNames::solvation, "iefpcm"); + calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.setRequiredProperties(Property::Energy); + calculator.setStructure(methane); + const auto res = calculator.calculate(""); + EXPECT_NEAR(res.get(), -40.330257, 1e-5); + + // At the moment MRCC cannot support open-shell LNO calculations. + // calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); + // calculator.settings().modifyInt(Utils::SettingsNames::spinMultiplicity, 2); + // const auto res2 = calculator.calculate(""); + + boost::filesystem::remove_all(calculator.getCalculationDirectory()); + } +} + +} // namespace Tests +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Tests/Module/OrcaTest.cpp b/src/Utils/Tests/Module/OrcaTest.cpp index 295c489..d51df58 100644 --- a/src/Utils/Tests/Module/OrcaTest.cpp +++ b/src/Utils/Tests/Module/OrcaTest.cpp @@ -1,11 +1,12 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include #include +#include #include #include #include @@ -43,6 +44,8 @@ TEST_F(AOrcaTest, SettingsAreSetCorrectly) { calculator.settings().modifyInt(Utils::SettingsNames::maxScfIterations, 125); calculator.settings().modifyString(Utils::SettingsNames::method, "PBE-D3BJ"); calculator.settings().modifyString(Utils::SettingsNames::basisSet, "def2-SVP"); + calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::orcaAuxCBasisSet, "aug-cc-pvDZ"); + calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::orcaCabsBasisSet, "cc-pVDZ-F12-CABS"); calculator.settings().modifyString(Utils::SettingsNames::spinMode, "unrestricted"); calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory, "test_1"); calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::orcaFilenameBase, "test_2"); @@ -51,6 +54,7 @@ TEST_F(AOrcaTest, SettingsAreSetCorrectly) { calculator.settings().modifyDouble(Utils::SettingsNames::temperature, 300.3); calculator.settings().modifyString(Utils::SettingsNames::solvation, "cpcm"); calculator.settings().modifyString(Utils::SettingsNames::solvent, "water"); + calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::gradientCalculationType, "numerical"); calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::hessianCalculationType, "numerical"); calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::specialOption, "NOSOSCF"); calculator.settings().modifyBool(ExternalQC::SettingsNames::enforceScfCriterion, true); @@ -63,6 +67,9 @@ TEST_F(AOrcaTest, SettingsAreSetCorrectly) { ASSERT_THAT(calculator.settings().getInt(Utils::SettingsNames::maxScfIterations), Eq(125)); ASSERT_THAT(calculator.settings().getString(Utils::SettingsNames::method), Eq("PBE-D3BJ")); ASSERT_THAT(calculator.settings().getString(Utils::SettingsNames::basisSet), Eq("def2-SVP")); + ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::orcaAuxCBasisSet), Eq("aug-cc-pvDZ")); + ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::orcaCabsBasisSet), + Eq("cc-pVDZ-F12-CABS")); ASSERT_THAT(calculator.settings().getString(Utils::SettingsNames::spinMode), Eq("unrestricted")); ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory), Eq("test_1")); ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::orcaFilenameBase), Eq("test_2")); @@ -72,6 +79,8 @@ TEST_F(AOrcaTest, SettingsAreSetCorrectly) { ASSERT_THAT(calculator.settings().getDouble(Utils::SettingsNames::temperature), Eq(300.3)); ASSERT_THAT(calculator.settings().getString(Utils::SettingsNames::solvation), Eq("cpcm")); ASSERT_THAT(calculator.settings().getString(Utils::SettingsNames::solvent), Eq("water")); + ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::gradientCalculationType), + Eq("numerical")); ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::hessianCalculationType), Eq("numerical")); ASSERT_THAT(calculator.settings().getString(Utils::ExternalQC::SettingsNames::specialOption), Eq("NOSOSCF")); @@ -315,6 +324,7 @@ TEST_F(AOrcaTest, StatesHandlingAndInputCreationWorkCorrectly) { calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory, pathToResource.string()); calculator.settings().modifyString(Utils::SettingsNames::method, "PBE-D3BJ"); calculator.settings().modifyString(Utils::SettingsNames::basisSet, "def2-SVP FORCE_FAILURE"); + calculator.settings().modifyBool(Utils::ExternalQC::SettingsNames::calculateMoessbauerParameter, true); std::stringstream stream("5\n\n" "C 0.00000000 0.00000001 -0.00000097\n" @@ -326,7 +336,9 @@ TEST_F(AOrcaTest, StatesHandlingAndInputCreationWorkCorrectly) { auto structure = Utils::XyzStreamHandler::read(stream); calculator.setStructure(structure); - + // As the structure does not contain any iron atoms, the moessbauer setting should be set to false + ASSERT_THROW(calculator.calculate(""), std::logic_error); + calculator.settings().modifyBool(Utils::ExternalQC::SettingsNames::calculateMoessbauerParameter, false); // set incorrect charge/multiplicity pair calculator.settings().modifyInt(Utils::SettingsNames::molecularCharge, 1); ASSERT_THROW(calculator.calculate(""), std::logic_error); @@ -390,6 +402,58 @@ TEST_F(AOrcaTest, StatesHandlingAndInputCreationWorkCorrectly) { ASSERT_THAT(deleted, Eq(true)); } +TEST_F(AOrcaTest, InputFileIsCreatedCorrectlyForMoessbauerCalculation) { + // Set up. + calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory, pathToResource.string()); + calculator.settings().modifyBool(Utils::ExternalQC::SettingsNames::calculateMoessbauerParameter, true); + + std::stringstream stream("12\n\n" + "Fe 0.000000 0.000000 1.312783\n" + "Fe 0.000000 0.000000 -1.312783\n" + "S 0.757448 -1.576802 0.000000\n" + "S -0.757448 1.576802 0.000000\n" + "H 1.970424 -0.062804 3.629778\n" + "S 1.583457 0.881621 2.761494\n" + "H -1.812699 -0.013197 3.755923\n" + "S -1.583457 -0.881621 2.761494\n" + "H -1.964856 -2.090032 -2.325744\n" + "S -1.583457 -0.881621 -2.761494\n" + "H 1.807131 2.166033 -2.451888\n" + "S 1.583457 0.881621 -2.761494\n"); + + auto structure = Utils::XyzStreamHandler::read(stream); + calculator.setStructure(structure); + int numIrons = ExternalQC::Moessbauer::determineNumIrons(structure); + ASSERT_THAT(numIrons, Eq(2)); + try { + calculator.calculate(""); + } + catch (Core::UnsuccessfulCalculationException& e) { + } + + // Check that the input file was correctly written. + std::string line; + std::ifstream input; + std::string inputFileName = + NativeFilenames::combinePathSegments(calculator.getCalculationDirectory(), calculator.getFileNameBase() + ".inp"); + input.open(inputFileName); + bool feBasisSectionFound = false; + bool nmrEprSectionFound = false; + if (input.is_open()) { + while (std::getline(input, line)) { + if (line.find("%basis NewGTO 26 \"CP(PPP)\" end") != std::string::npos) { + feBasisSectionFound = true; + } + else if (line.find("%eprnmr nuclei = all Fe {rho, fgrad}") != std::string::npos) { + nmrEprSectionFound = true; + } + } + } + input.close(); + ASSERT_TRUE(nmrEprSectionFound); + ASSERT_TRUE(feBasisSectionFound); +} + TEST_F(AOrcaTest, CAMB3LYPWorksCorrectly) { calculator.settings().modifyString(Utils::ExternalQC::SettingsNames::baseWorkingDirectory, pathToResource.string()); calculator.settings().modifyString(Utils::SettingsNames::method, "CAM-B3LYP-D3BJ"); @@ -678,6 +742,35 @@ TEST_F(AOrcaTest, PointChargesGradientsAreCorrectlyParsed) { } } +TEST_F(AOrcaTest, MoessbauerParametersAreParsedCorrectly) { + ExternalQC::OrcaMainOutputParser parser((pathToResource / "orca_moessbauer_test_calc.out").string()); + parser.checkForErrors(); + int numIrons = 2; + // number of parsed parameters does not match the number of Fe atoms in the structure + ASSERT_THROW(parser.getMoessbauerAsymmetryParameter(numIrons), std::runtime_error); + numIrons = 4; + auto asymParams = parser.getMoessbauerAsymmetryParameter(numIrons); + ASSERT_THAT(asymParams.size(), Eq(4)); + ASSERT_THAT(asymParams.at(0), DoubleNear(0.651064, 1e-6)); + ASSERT_THAT(asymParams.at(1), DoubleNear(0.820297, 1e-6)); + ASSERT_THAT(asymParams.at(2), DoubleNear(0.861634, 1e-6)); + ASSERT_THAT(asymParams.at(3), DoubleNear(0.159512, 1e-6)); + + auto quadrupoleSplittings = parser.getMoessbauerQuadrupoleSplittings(numIrons); + ASSERT_THAT(quadrupoleSplittings.size(), Eq(4)); + ASSERT_THAT(quadrupoleSplittings.at(0), DoubleNear(-0.960701, 1e-6)); + ASSERT_THAT(quadrupoleSplittings.at(1), DoubleNear(0.607762, 1e-6)); + ASSERT_THAT(quadrupoleSplittings.at(2), DoubleNear(0.820699, 1e-6)); + ASSERT_THAT(quadrupoleSplittings.at(3), DoubleNear(-0.870399, 1e-6)); + + auto feDensities = parser.getMoessbauerIronElectronDensities(numIrons); + ASSERT_THAT(feDensities.size(), Eq(4)); + ASSERT_THAT(feDensities.at(0), DoubleNear(11821.892455723, 1e-8)); + ASSERT_THAT(feDensities.at(1), DoubleNear(11821.955495631, 1e-8)); + ASSERT_THAT(feDensities.at(2), DoubleNear(11821.831474737, 1e-8)); + ASSERT_THAT(feDensities.at(3), DoubleNear(11822.049028714, 1e-8)); +} + TEST_F(AOrcaTest, OrcaCalculationIsPerformedCorrectlyViaScine) { #ifndef _WIN32 const char* envVariablePtr = std::getenv("ORCA_BINARY_PATH"); diff --git a/src/Utils/Tests/Module/TurbomoleTest.cpp b/src/Utils/Tests/Module/TurbomoleTest.cpp index 615d742..d1dd7f7 100644 --- a/src/Utils/Tests/Module/TurbomoleTest.cpp +++ b/src/Utils/Tests/Module/TurbomoleTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -302,7 +302,7 @@ TEST_F(ATurbomoleTest, TurbomoleCalculationIsPerformedCorrectlyViaScine) { ASSERT_FALSE(boost::filesystem::exists(outputFiles.dscfFile)); // Assert energy - ASSERT_THAT(results.get(), DoubleNear(-40.41523066560, 1e-8)); + ASSERT_THAT(results.get(), DoubleNear(-40.41523066560, 1e-7)); // Check whether the calculation directory can be deleted. bool isDir = FilesystemHelpers::isDirectory(calculator.getCalculationDirectory()); @@ -780,7 +780,7 @@ TEST_F(ATurbomoleTest, ImprovedScfConvergenceSettingsAreAppliedCorrectly) { std::regex scfIterRegex(R"((scfiterlimit)+ +([0-9]+))"); std::regex scfDamp(R"(scfdamp start=0.500 step=0.05 min=0.10)"); - std::regex scfOrbitalShift(R"((scforbitalshift closedshell=)++([-\.0-9]+))"); + std::regex scfOrbitalShift(R"((scforbitalshift automatic=)++([-\.0-9]+))"); std::regex convThreshold(R"((scfconv)+ +([0-9]+))"); std::regex gridSizeRegex(R"((gridsize)+ +([7]+))"); @@ -999,7 +999,7 @@ TEST_F(ATurbomoleTest, ExcitedStatesCalculationWorks) { ExternalQC::TurbomoleMainOutputParser parser(outputFiles); double energy = parser.getExcitedStateEnergy(1); - ASSERT_THAT(energy, DoubleNear(-40.03033677012758, 1e-8)); + ASSERT_THAT(energy, DoubleNear(-40.03033677012758, 1e-7)); GradientCollection grad = parser.getGradients(); @@ -1009,7 +1009,7 @@ TEST_F(ATurbomoleTest, ExcitedStatesCalculationWorks) { for (int i = 0; i < 3; ++i) { for (int j = 0; j < 3; ++j) { - ASSERT_THAT(grad(i, j), DoubleNear(refGrad(i, j), 1e-6)); + ASSERT_THAT(grad(i, j), DoubleNear(refGrad(i, j), 1e-5)); } } @@ -1046,7 +1046,7 @@ TEST_F(ATurbomoleTest, NumforceCallWorks) { const auto& hessian = results.get(); auto evals = hessian.eigenvalues(); // Check if lowest eval is equal to the reference eigenvalue - double ref_eval_0 = -0.05988705; + double ref_eval_0 = -0.06076541616112619; ASSERT_TRUE(abs(evals[0].real() - ref_eval_0) < 1e-6); boost::filesystem::remove_all(calculator.getCalculationDirectory()); diff --git a/src/Utils/Tests/MolecularDynamics/MolecularDynamicsTest.cpp b/src/Utils/Tests/MolecularDynamics/MolecularDynamicsTest.cpp index 7ff6f02..0cd178b 100644 --- a/src/Utils/Tests/MolecularDynamics/MolecularDynamicsTest.cpp +++ b/src/Utils/Tests/MolecularDynamics/MolecularDynamicsTest.cpp @@ -1,9 +1,10 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ +#include "Utils/MSVCCompatibility.h" #include #include #include @@ -87,6 +88,9 @@ class MockCalculator : public CloneInterface { bool supportsMethodFamily(const std::string& /*methodFamily*/) const final { return true; } + bool allowsPythonGILRelease() const override { + return true; + }; private: AtomCollection structure_; diff --git a/src/Utils/Tests/MolecularTrajectoryTest.cpp b/src/Utils/Tests/MolecularTrajectoryTest.cpp index 55f898d..a6f0dac 100644 --- a/src/Utils/Tests/MolecularTrajectoryTest.cpp +++ b/src/Utils/Tests/MolecularTrajectoryTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/MolecularTrajectory.h" diff --git a/src/Utils/Tests/Optimizer/LevenbergMarquardtTest.cpp b/src/Utils/Tests/Optimizer/LevenbergMarquardtTest.cpp index e55ee38..c1f478c 100644 --- a/src/Utils/Tests/Optimizer/LevenbergMarquardtTest.cpp +++ b/src/Utils/Tests/Optimizer/LevenbergMarquardtTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Optimizer/OptimizerTest.cpp b/src/Utils/Tests/Optimizer/OptimizerTest.cpp index 87d7c73..2f73e57 100644 --- a/src/Utils/Tests/Optimizer/OptimizerTest.cpp +++ b/src/Utils/Tests/Optimizer/OptimizerTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Optimizer/GradientBased/Bfgs.h" diff --git a/src/Utils/Tests/Properties/AtomicCharges/ChargeModel5Test.cpp b/src/Utils/Tests/Properties/AtomicCharges/ChargeModel5Test.cpp index 069e6d1..1120418 100644 --- a/src/Utils/Tests/Properties/AtomicCharges/ChargeModel5Test.cpp +++ b/src/Utils/Tests/Properties/AtomicCharges/ChargeModel5Test.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/Properties/Reactivity/ConceptualDftTest.cpp b/src/Utils/Tests/Properties/Reactivity/ConceptualDftTest.cpp index c73f418..bfd06ac 100644 --- a/src/Utils/Tests/Properties/Reactivity/ConceptualDftTest.cpp +++ b/src/Utils/Tests/Properties/Reactivity/ConceptualDftTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Properties/Thermochemistry/ThermochemistryTest.cpp b/src/Utils/Tests/Properties/Thermochemistry/ThermochemistryTest.cpp index 04d85da..ebdffda 100644 --- a/src/Utils/Tests/Properties/Thermochemistry/ThermochemistryTest.cpp +++ b/src/Utils/Tests/Properties/Thermochemistry/ThermochemistryTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Properties/TimeDependent/TransitionDipoleTest.cpp b/src/Utils/Tests/Properties/TimeDependent/TransitionDipoleTest.cpp index 1ab6702..900e86e 100644 --- a/src/Utils/Tests/Properties/TimeDependent/TransitionDipoleTest.cpp +++ b/src/Utils/Tests/Properties/TimeDependent/TransitionDipoleTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Resources/MRCC/ccsd.out b/src/Utils/Tests/Resources/MRCC/ccsd.out new file mode 100644 index 0000000..fe5b278 --- /dev/null +++ b/src/Utils/Tests/Resources/MRCC/ccsd.out @@ -0,0 +1,1885 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: March 18, 2022 + + ************************ 2023-07-21 08:58:22 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +mem=1024mb +mult=1 +charge=0 +calc=lno-ccsd +localcc=on +lcorthr=normal +core=frozen +ccsalg=dfdirect +ccprog=ccsd +scflshift=0.2 +scftol=7 +scfmaxit=100 +basis=def2-svp +geom=xyz +12 + +C 1.39111 -0 -0 +C 0.695557 -1.20474 -0 +C -0.695557 -1.20474 -0 +C -1.39111 0 -0 +C -0.695557 1.20474 -0 +C 0.695557 1.20474 -0 +H 1.23554 -2.14001 0 +H -1.23554 -2.14001 0 +H -2.47107 0 0 +H -1.23554 2.14001 0 +H 1.23554 2.14001 0 +H 2.47107 -0 0 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=def2-svp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.9999d0 + bppdo=0.999d0 + bppdv=0.98 + bpedo=0.9999d0 + bpedv=0.995d0 + calc=ccsd + ccmaxit=50 + ccprog=ccsd + ccsdalg=dfdirect + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=0 + cialg=direct + ciguess=off + cmpgrp=auto + comprest=off + core=frozen + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=auto + dfbasis_scf=auto + dfbasis_scf_sm=auto + dfintran=drpa + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=auto + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + freq=off + gamma=1.d0 + gauss=spher + geom=xyz + gopt=off + ghost=none + gtol=7 + grdens=off + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=none + intalg=auto + itol=11 + laptol=1.d-2 + lccoporder=lccfirst + lcorthr=normal + lccrest=off + lmp2dens=on + lnoepso=1e-5 + lnoepsv=1e-6 + boysalg=jacobi + localcc=2021 + localcorrsymm=off + locintrf=direct + mact= + maxact=off + maxdim=100 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1024mb + mmprog= + molden=on + mpitasks=1 + mulmet=3 + mult=1 + nacto=0 + nactv=0 + naf_amp=1.d-2 + naf_cor=1e-2 + naf_scf=off + nafalg=albe + naftyp=jpq + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + occ= + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=boys + orblocv=pao + orblocguess=cholesky + osveps=-1.d0 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qro=off + qscf=off + qmmm=off + redcost_exc=off + redcost_tddft=0.985d0 + refdet=none + rest=0 + rgrid=log3 + rism=off + rohfcore=standard + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=100 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=100 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=8 + scfext=10 + scfguessdens= + scfiguess=sad + scfloc=off + scflshift=0.2 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=100 + scftype= + scftol=7 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=-1.d0 + sqmprog= + subminp=top + symm= + talg=lapl + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=off + uncontract=off + unit=angs + usedisk=2 + verbosity=2 + wpairtol=1.d-5 + + ************************ 2023-07-21 08:58:22 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Number of atoms: 12 + Charge: 0 + Number of electrons: 42 + Number of core electrons: 12 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 2.62881691 0.00000000 0.00000000 12.000000 6 + 2 C 1.31441223 -2.27662865 0.00000000 12.000000 6 + 3 C -1.31441223 -2.27662865 0.00000000 12.000000 6 + 4 C -2.62881691 0.00000000 0.00000000 12.000000 6 + 5 C -1.31441223 2.27662865 0.00000000 12.000000 6 + 6 C 1.31441223 2.27662865 0.00000000 12.000000 6 + 7 H 2.33483222 -4.04403281 0.00000000 1.007825 1 + 8 H -2.33483222 -4.04403281 0.00000000 1.007825 1 + 9 H -4.66964554 0.00000000 0.00000000 1.007825 1 + 10 H -2.33483222 4.04403281 0.00000000 1.007825 1 + 11 H 2.33483222 4.04403281 0.00000000 1.007825 1 + 12 H 4.66964554 0.00000000 0.00000000 1.007825 1 + + This molecule is an asymmetric top. + This molecule is planar. + + Rotational constants [cm-1]: + 0.191283953231 0.191283474894 0.095641857031 + + Point group: D2h + Computational point group: D2h + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 2.62881691 0.00000000 + 2 C -2.27662865 1.31441223 0.00000000 + 3 C -2.27662865 -1.31441223 0.00000000 + 4 C 0.00000000 -2.62881691 0.00000000 + 5 C 2.27662865 -1.31441223 0.00000000 + 6 C 2.27662865 1.31441223 0.00000000 + 7 H -4.04403281 2.33483222 0.00000000 + 8 H -4.04403281 -2.33483222 0.00000000 + 9 H 0.00000000 -4.66964554 0.00000000 + 10 H 4.04403281 -2.33483222 0.00000000 + 11 H 4.04403281 2.33483222 0.00000000 + 12 H 0.00000000 4.66964554 0.00000000 + + Nuclear repulsion energy [au]: 204.069354270801 + +Warning: for H atoms in the case of dfbasis_scf=auto the AO basis is set as dfbasis_scf instead of def2-qzvp(pd)-ri-jk because the AO basis is larger. Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired. + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Initializing the SAD routines for the initial guess... + Checking the files required for the initial guess... + Density files have not been found for the initial guess. + Generating SCFDENSITIES.C.def2-svp.0 + Generating SCFDENSITIES.H.def2-svp.0 + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Character table for point group D2h: + + E C2z C2y C2x i Qxy Qxz Qyz + Ag 1 1 1 1 1 1 1 1 + B1g 1 1 -1 -1 1 1 -1 -1 + B2g 1 -1 1 -1 1 -1 1 -1 + B3g 1 -1 -1 1 1 -1 -1 1 + Au 1 1 1 1 -1 -1 -1 -1 + B1u 1 1 -1 -1 -1 -1 1 1 + B2u 1 -1 1 -1 -1 1 -1 1 + B3u 1 -1 -1 1 -1 1 1 -1 + + Number of basis functions per irrep: + Ag 24 + B1g 18 + B2g 6 + B3g 9 + Au 6 + B1u 9 + B2u 24 + B3u 18 + + + Calculation of overlap integrals... + CPU time [min]: 0.002 Wall time [min]: 0.014 + + Calculation of the square root of the overlap matrix... + Minimum eigenvalue of the overlap matrix: 0.308292E-03 + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of kinetic energy integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + Calculation of dipole moment integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of prescreening integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of two-center Coulomb integrals... + 1% done. + 12% done. + 23% done. + 34% done. + 47% done. + 58% done. + 69% done. + 80% done. + 91% done. + 100% done. + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of inverse square root of the two-center integral matrix... + CPU time [min]: 0.009 Wall time [min]: 0.015 + + Calculation of three-center Coulomb integrals... + 1% done. + 14% done. + 27% done. + 38% done. + 54% done. + 68% done. + 79% done. + 91% done. + 100% done. + CPU time [min]: 0.019 Wall time [min]: 0.017 + + ************************ 2023-07-21 08:58:23 ************************* + Executing scf... + + Allocation of 1024.0 Mbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + RMS of [F,P]: 0.03804349294156 + RMS of difference density: 0.04242243321397 + Gap [au]: 0.46550911 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 1 IS -229.9993683076503430 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + RMS of [F,P]: 0.00920945353730 + RMS of difference density: 0.00880971259834 + Gap [au]: 0.47928182 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 2 IS -230.5005317732359345 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.006 Wall time [min]: 0.005 + + RMS of [F,P]: 0.00299811566822 + RMS of difference density: 0.00348702092461 + Gap [au]: 0.47293484 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 3 IS -230.5319941035967872 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.007 Wall time [min]: 0.005 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + RMS of [F,P]: 0.00105868221882 + RMS of difference density: 0.00137973294154 + Gap [au]: 0.47277488 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 4 IS -230.5353969566976389 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.009 Wall time [min]: 0.007 + + RMS of [F,P]: 0.00009037933602 + RMS of difference density: 0.00015089550503 + Gap [au]: 0.47250320 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 5 IS -230.5358673673949852 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.009 Wall time [min]: 0.007 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + RMS of [F,P]: 0.00001125561025 + RMS of difference density: 0.00002277931548 + Gap [au]: 0.47249479 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 6 IS -230.5358723235225398 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.012 Wall time [min]: 0.009 + + RMS of [F,P]: 0.00000175357445 + RMS of difference density: 0.00000636129417 + Gap [au]: 0.47249283 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 7 IS -230.5358723814475752 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.012 Wall time [min]: 0.009 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.013 Wall time [min]: 0.010 + + RMS of [F,P]: 0.00000021398017 + RMS of difference density: 0.00000083390099 + Gap [au]: 0.47249254 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 8 IS -230.5358723831083694 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.014 Wall time [min]: 0.010 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.015 Wall time [min]: 0.011 + + RMS of [F,P]: 0.00000002803540 + RMS of difference density: 0.00000006727061 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 9 IS -230.5358723831375869 [AU] + ====================================================================== + ITERATION STEP 10 + CPU time [min]: 0.015 Wall time [min]: 0.011 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.016 Wall time [min]: 0.012 + + RMS of [F,P]: 0.00000000337273 + RMS of difference density: 0.00000000434361 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 10 IS -230.5358723831378143 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + Ag B1g B2g B3g Au B1u B2u B3u + FINAL ALPHA OCC: 6 3 1 1 0 1 5 4 + FINAL BETA OCC: 6 3 1 1 0 1 5 4 + + ***FINAL HARTREE-FOCK ENERGY: -230.5358723831378143 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2023-07-21 08:58:23 ************************* + Executing orbloc... + + Allocation of 1024.0 Mbytes of memory... + + Localization of occupied orbitals... + Localization type: Boys + Localization algorithm: Jacobi + + Step Convergence + 1 6.608041666518 + 2 1.455982512005 + 3 0.037269657252 + 4 0.215489400614 + 5 0.108109941611 + 6 0.021696587723 + 7 0.003793850457 + 8 0.000940779272 + 9 0.000246747077 + 10 0.000064195369 + 11 0.000016592548 + 12 0.000004271189 + 13 0.000001096745 + 14 0.000000281216 + 15 0.000000072051 + 16 0.000000018453 + 17 0.000000004726 + 18 0.000000001210 + 19 0.000000000310 + + Localization succeeded. + + File MOCOEF is overwritten with localized orbitals. + + CPU time [min]: 0.001 Wall time [min]: 0.001 + + ************************ 2023-07-21 08:58:24 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Calculation of two-center Coulomb integrals... + 1% done. + 14% done. + 25% done. + 39% done. + 57% done. + 70% done. + 83% done. + 94% done. + 100% done. + CPU time [min]: 0.002 Wall time [min]: 0.001 + + + ************************ 2023-07-21 08:58:24 ************************* + Executing drpa... + + Three-index integral transformation + + Allocation of 1024.0 Mbytes of memory... + + Constructing PAOs... + CPU time [min]: 0.001 Wall time [min]: 0.001 + + Executing the Boughton-Pulay algorithm... + with occ/virt MO completeness: 0.9990000000 0.9800000000 + + MO Natoms Completeness Atoms + 1 6 0.999508 1 2 3 4 5 6 + 2 6 0.999508 1 2 3 4 5 6 + 3 6 0.999117 1 2 3 4 7 8 + 4 6 0.999097 1 4 5 6 9 10 + 5 6 0.999117 1 2 3 4 7 8 + 6 6 0.999508 1 2 3 4 5 6 + 7 6 0.999117 1 2 5 6 11 12 + 8 6 0.999117 3 4 5 6 9 10 + 9 6 0.999508 1 2 3 4 5 6 + 10 6 0.999508 1 2 3 4 5 6 + 11 6 0.999508 1 2 3 4 5 6 + 12 6 0.999159 1 2 5 6 11 12 + 13 6 0.999159 3 4 5 6 9 10 + 14 6 0.999097 1 4 5 6 11 12 + 15 6 0.999159 1 2 3 4 7 8 + + 16 5 0.986574 1 2 3 6 12 + 17 4 0.981507 1 2 6 12 + 18 5 0.983422 1 2 5 6 12 + 19 4 0.999064 1 2 4 6 + 20 4 0.992522 1 2 6 12 + 21 3 0.980848 1 2 6 + 22 4 0.992025 1 2 4 6 + 23 6 0.994507 1 2 3 5 6 12 + 24 5 0.995947 1 2 6 7 11 + 25 2 0.989560 1 6 + 26 1 0.997295 1 + 27 1 0.998552 1 + 28 2 0.981570 1 5 + 29 3 0.982724 1 2 12 + 30 5 0.986574 1 2 3 6 7 + 31 4 0.981507 1 2 3 7 + 32 5 0.983422 1 2 3 6 7 + 33 4 0.999064 1 2 3 5 + 34 4 0.983998 1 2 3 7 + 35 3 0.984780 1 2 7 + 36 4 0.992025 1 2 3 5 + 37 6 0.987315 1 2 3 4 7 12 + 38 6 0.989386 1 2 3 4 6 7 + 39 3 0.984531 1 2 8 + 40 2 0.990396 2 3 + 41 1 0.998552 2 + 42 1 0.991186 2 + 43 2 0.980350 2 3 + 44 5 0.986574 2 3 4 5 8 + 45 4 0.981507 2 3 4 8 + 46 5 0.983422 2 3 4 5 8 + 47 4 0.999064 2 3 4 6 + 48 4 0.983998 2 3 4 8 + 49 3 0.984780 3 4 8 + 50 4 0.992025 2 3 4 6 + 51 6 0.987315 1 2 3 4 8 9 + 52 6 0.989386 1 2 3 4 5 8 + 53 3 0.984531 3 4 7 + 54 2 0.990396 2 3 + 55 1 0.998552 3 + 56 1 0.991186 3 + 57 2 0.980350 2 3 + 58 5 0.986574 3 4 5 6 9 + 59 4 0.981507 3 4 5 9 + 60 5 0.983422 3 4 5 6 9 + 61 4 0.999064 1 3 4 5 + 62 4 0.992522 3 4 5 9 + 63 3 0.980848 3 4 5 + 64 4 0.992025 1 3 4 5 + 65 6 0.994507 2 3 4 5 6 9 + 66 5 0.995947 3 4 5 8 10 + 67 2 0.989560 4 5 + 68 1 0.997295 4 + 69 1 0.998552 4 + 70 2 0.981570 2 4 + 71 3 0.982724 4 5 9 + 72 5 0.986574 3 4 5 6 10 + 73 4 0.981507 4 5 6 10 + 74 5 0.983422 3 4 5 6 10 + 75 4 0.999064 2 4 5 6 + 76 4 0.983998 4 5 6 10 + 77 3 0.984780 4 5 10 + 78 4 0.992025 2 4 5 6 + 79 6 0.987315 1 4 5 6 9 10 + 80 6 0.989386 1 3 4 5 6 10 + 81 3 0.984531 4 5 11 + 82 2 0.990396 5 6 + 83 1 0.998552 5 + 84 1 0.991186 5 + 85 2 0.980350 5 6 + 86 5 0.986574 1 2 5 6 11 + 87 4 0.981507 1 5 6 11 + 88 5 0.983422 1 2 5 6 11 + 89 4 0.999064 1 3 5 6 + 90 4 0.983998 1 5 6 11 + 91 3 0.984780 1 6 11 + 92 4 0.992025 1 3 5 6 + 93 6 0.987315 1 4 5 6 11 12 + 94 6 0.989386 1 2 4 5 6 11 + 95 3 0.984531 1 6 10 + 96 2 0.990396 5 6 + 97 1 0.998552 6 + 98 1 0.991186 6 + 99 2 0.980350 5 6 + 100 5 0.982522 1 2 7 8 12 + 101 3 0.989952 2 3 7 + 102 2 0.990170 2 7 + 103 2 0.994988 2 7 + 104 2 0.997592 2 7 + 105 5 0.982522 3 4 7 8 9 + 106 3 0.989952 2 3 8 + 107 2 0.990170 3 8 + 108 2 0.994988 3 8 + 109 2 0.997592 3 8 + 110 5 0.982522 4 5 8 9 10 + 111 3 0.989952 3 4 9 + 112 2 0.990170 4 9 + 113 1 0.983262 9 + 114 2 0.993756 4 9 + 115 5 0.982522 4 5 9 10 11 + 116 3 0.989952 5 6 10 + 117 2 0.990170 5 10 + 118 2 0.994988 5 10 + 119 2 0.997592 5 10 + 120 5 0.982522 1 6 10 11 12 + 121 3 0.989952 5 6 11 + 122 2 0.990170 6 11 + 123 2 0.994988 6 11 + 124 2 0.997592 6 11 + 125 5 0.982522 1 6 7 11 12 + 126 3 0.989952 1 2 12 + 127 2 0.990170 1 12 + 128 1 0.983262 12 + 129 2 0.993756 1 12 + CPU time [min]: 0.002 Wall time [min]: 0.001 + + Warning: point group symmetry was detected, but localcorrsymm=off + The local correlation calculation will not exploit the symmetry + + Constructing orbital domains... + CPU time [min]: 0.005 Wall time [min]: 0.002 + + Dimensions of the primary domains: Minimum / Average / Maximum + + Number of atoms in domain: 12 12.0 12 + Number of atoms in occ BP domain: 6 6.0 6 + Number of atoms in PAO BP domain: 1 3.3 6 + Number of atomic orbitals: 114 114.0 114 + Number of PAOs: 66 73.2 84 + + Prescreening pairs... + CPU time [min]: 0.005 Wall time [min]: 0.002 + + Occupied LMO domain definition with Boughton-Pulay completeness: 0.9999000000 + + MO Natoms Completeness Atoms + 1 10 0.999989 1 2 3 4 5 6 7 8 11 12 + 2 10 0.999989 1 2 3 4 5 6 7 8 9 10 + 3 9 0.999964 1 2 3 4 5 6 7 8 12 + 4 9 0.999964 1 2 3 4 5 6 9 10 11 + 5 9 0.999964 1 2 3 4 5 6 7 8 9 + 6 10 0.999989 1 2 3 4 5 6 9 10 11 12 + 7 9 0.999964 1 2 3 4 5 6 7 11 12 + 8 9 0.999964 1 2 3 4 5 6 8 9 10 + 9 10 0.999989 1 2 3 4 5 6 7 8 9 10 + 10 10 0.999989 1 2 3 4 5 6 7 8 11 12 + 11 10 0.999989 1 2 3 4 5 6 9 10 11 12 + 12 10 0.999999 1 2 3 4 5 6 7 10 11 12 + 13 10 0.999999 1 2 3 4 5 6 8 9 10 11 + 14 9 0.999964 1 2 3 4 5 6 10 11 12 + 15 10 0.999999 1 2 3 4 5 6 7 8 9 12 + + Executing the Boughton-Pulay algorithm... + with occ MO completeness: 0.9850000000 + + MO Natoms Completeness Atoms + 1 5 0.990219 1 2 3 5 6 + 2 5 0.990219 1 2 3 4 5 + 3 2 0.990518 2 7 + 4 2 0.990518 5 10 + 5 2 0.990518 3 8 + 6 5 0.990219 1 3 4 5 6 + 7 2 0.990518 1 12 + 8 2 0.990518 4 9 + 9 5 0.990219 1 2 3 4 5 + 10 5 0.990219 1 2 3 5 6 + 11 5 0.990219 1 3 4 5 6 + 12 2 0.986980 1 6 + 13 2 0.986980 4 5 + 14 2 0.990518 6 11 + 15 2 0.986980 2 3 + CPU time [min]: 0.006 Wall time [min]: 0.003 + + Dimensions of the occupied LMO domains: Minimum / Average / Maximum + + Number of atoms in domain: 9 9.6 10 + Number of atomic orbitals: 99 102.0 104 + + Total number of pairs: 105 + Number of distant pairs: 0 (0.0%) + Sum of multipole based pair energies: 0.0000000000 + + CPU time [min]: 0.006 Wall time [min]: 0.003 + Number of strong pairs: 105 (100.0%) + 1.53 MB memory is used for domain independent quantities + + Calculating the contribution of occupied LMOs... + using local fitting domains + + MO: 1 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890714766 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802790375 + Correction for frozen LNO [au]: -0.000087924391 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 0.030 Wall time [min]: 0.009 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850360170 + + LMP2 domain correlation energy contribution [au]: -0.060794419593 + + CPU time [min]: 0.033 Wall time [min]: 0.010 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882175409 -0.753444948786 + Iteration 2 0.060806980107 -0.774352991232 + Iteration 3 0.023936369541 -0.779746140962 + Iteration 4 0.006150090579 -0.779861392658 + Iteration 5 0.001915591668 -0.779882270328 + Iteration 6 0.000555645617 -0.779884091529 + Iteration 7 0.000136437648 -0.779882243099 + Iteration 8 0.000039546475 -0.779882555787 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918156855 + + CPU time [min]: 0.257 Wall time [min]: 0.042 + + MO: 2 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890643616 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802719320 + Correction for frozen LNO [au]: -0.000087924296 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 0.281 Wall time [min]: 0.048 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850349927 + + LMP2 domain correlation energy contribution [au]: -0.060794348839 + + CPU time [min]: 0.283 Wall time [min]: 0.049 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882174648 -0.753444952645 + Iteration 2 0.060806986345 -0.774352997197 + Iteration 3 0.023936372221 -0.779746147772 + Iteration 4 0.006150090149 -0.779861399339 + Iteration 5 0.001915592055 -0.779882277207 + Iteration 6 0.000555646102 -0.779884098541 + Iteration 7 0.000136438103 -0.779882250070 + Iteration 8 0.000039546563 -0.779882562751 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918091969 + + CPU time [min]: 0.509 Wall time [min]: 0.081 + + MO: 3 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606604400 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489812881 + Correction for frozen LNO [au]: -0.000116791518 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 0.528 Wall time [min]: 0.086 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541374840620 + + LMP2 domain correlation energy contribution [au]: -0.042468167802 + + CPU time [min]: 0.529 Wall time [min]: 0.086 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177432491664 -0.555527528173 + Iteration 2 0.051846123410 -0.570856726756 + Iteration 3 0.019465953760 -0.574781513466 + Iteration 4 0.005196110150 -0.574679901525 + Iteration 5 0.001661161779 -0.574721528886 + Iteration 6 0.000435940073 -0.574707588715 + Iteration 7 0.000095998318 -0.574707357084 + Iteration 8 0.000023942880 -0.574707632722 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313013805 + + CPU time [min]: 0.598 Wall time [min]: 0.096 + + MO: 4 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606601542 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489810347 + Correction for frozen LNO [au]: -0.000116791194 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 0.616 Wall time [min]: 0.101 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541373919228 + + LMP2 domain correlation energy contribution [au]: -0.042468158057 + + CPU time [min]: 0.617 Wall time [min]: 0.101 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177433406369 -0.555526660260 + Iteration 2 0.051841664005 -0.570855980995 + Iteration 3 0.019465244649 -0.574780461794 + Iteration 4 0.005193878824 -0.574678542799 + Iteration 5 0.001661024766 -0.574720586664 + Iteration 6 0.000435975248 -0.574706557309 + Iteration 7 0.000096042712 -0.574706397809 + Iteration 8 0.000023969740 -0.574706647656 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047312999945 + + CPU time [min]: 0.682 Wall time [min]: 0.111 + + MO: 5 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606603689 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489812472 + Correction for frozen LNO [au]: -0.000116791216 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 0.700 Wall time [min]: 0.115 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541374805918 + + LMP2 domain correlation energy contribution [au]: -0.042468167410 + + CPU time [min]: 0.701 Wall time [min]: 0.116 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177432783604 -0.555527493723 + Iteration 2 0.051846155144 -0.570856721973 + Iteration 3 0.019465966677 -0.574781485630 + Iteration 4 0.005196154411 -0.574679880737 + Iteration 5 0.001661174837 -0.574721495930 + Iteration 6 0.000435940797 -0.574707556322 + Iteration 7 0.000095997709 -0.574707323167 + Iteration 8 0.000023942716 -0.574707599055 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313013436 + + CPU time [min]: 0.773 Wall time [min]: 0.126 + + MO: 6 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890635428 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802711481 + Correction for frozen LNO [au]: -0.000087923947 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 0.796 Wall time [min]: 0.132 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741851515083 + + LMP2 domain correlation energy contribution [au]: -0.060794210479 + + CPU time [min]: 0.798 Wall time [min]: 0.133 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215927373336 -0.753446060360 + Iteration 2 0.060820178007 -0.774354859339 + Iteration 3 0.023939806979 -0.779747089021 + Iteration 4 0.006150746865 -0.779862637558 + Iteration 5 0.001915618931 -0.779883484353 + Iteration 6 0.000555616208 -0.779885236938 + Iteration 7 0.000136238585 -0.779883396023 + Iteration 8 0.000039507911 -0.779883717904 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061917968581 + + CPU time [min]: 1.028 Wall time [min]: 0.166 + + MO: 7 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606633661 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489841410 + Correction for frozen LNO [au]: -0.000116792251 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 1.046 Wall time [min]: 0.170 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541378796039 + + LMP2 domain correlation energy contribution [au]: -0.042468198834 + + CPU time [min]: 1.047 Wall time [min]: 0.171 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177576178473 -0.555532552661 + Iteration 2 0.051857951701 -0.570876705302 + Iteration 3 0.019472290432 -0.574790345930 + Iteration 4 0.005215262035 -0.574691918264 + Iteration 5 0.001667448463 -0.574728136647 + Iteration 6 0.000436358125 -0.574714381054 + Iteration 7 0.000095840517 -0.574713498449 + Iteration 8 0.000023896553 -0.574713868053 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313043574 + + CPU time [min]: 1.111 Wall time [min]: 0.180 + + MO: 8 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606633221 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489840670 + Correction for frozen LNO [au]: -0.000116792551 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 1.129 Wall time [min]: 0.185 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541378839458 + + LMP2 domain correlation energy contribution [au]: -0.042468198119 + + CPU time [min]: 1.130 Wall time [min]: 0.185 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177576180960 -0.555532597749 + Iteration 2 0.051857962617 -0.570876751355 + Iteration 3 0.019472293080 -0.574790392977 + Iteration 4 0.005215266993 -0.574691966070 + Iteration 5 0.001667448893 -0.574728183598 + Iteration 6 0.000436358129 -0.574714428187 + Iteration 7 0.000095840486 -0.574713545433 + Iteration 8 0.000023896503 -0.574713915091 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313042945 + + CPU time [min]: 1.199 Wall time [min]: 0.195 + + MO: 9 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890693008 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802768403 + Correction for frozen LNO [au]: -0.000087924605 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 1.222 Wall time [min]: 0.201 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850444221 + + LMP2 domain correlation energy contribution [au]: -0.060794397897 + + CPU time [min]: 1.224 Wall time [min]: 0.203 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882186117 -0.753445041826 + Iteration 2 0.060806986321 -0.774353087190 + Iteration 3 0.023936371867 -0.779746238228 + Iteration 4 0.006150090516 -0.779861489799 + Iteration 5 0.001915591945 -0.779882367695 + Iteration 6 0.000555645952 -0.779884189038 + Iteration 7 0.000136438006 -0.779882340561 + Iteration 8 0.000039546546 -0.779882653241 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918137382 + + CPU time [min]: 1.451 Wall time [min]: 0.235 + + MO: 10 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890565375 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802641697 + Correction for frozen LNO [au]: -0.000087923679 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 1.475 Wall time [min]: 0.240 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850285367 + + LMP2 domain correlation energy contribution [au]: -0.060794271028 + + CPU time [min]: 1.477 Wall time [min]: 0.241 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882162416 -0.753444890495 + Iteration 2 0.060806985869 -0.774352933029 + Iteration 3 0.023936373261 -0.779746083436 + Iteration 4 0.006150090539 -0.779861335335 + Iteration 5 0.001915592111 -0.779882212939 + Iteration 6 0.000555646024 -0.779884034103 + Iteration 7 0.000136437875 -0.779882185679 + Iteration 8 0.000039546522 -0.779882498367 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918023533 + + CPU time [min]: 1.706 Wall time [min]: 0.274 + + MO: 11 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890738829 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802814348 + Correction for frozen LNO [au]: -0.000087924481 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 1.730 Wall time [min]: 0.280 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741851517901 + + LMP2 domain correlation energy contribution [au]: -0.060794313234 + + CPU time [min]: 1.733 Wall time [min]: 0.281 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215927378413 -0.753446051295 + Iteration 2 0.060820171497 -0.774354849410 + Iteration 3 0.023939803266 -0.779747078011 + Iteration 4 0.006150746623 -0.779862626318 + Iteration 5 0.001915618585 -0.779883473146 + Iteration 6 0.000555615922 -0.779885225766 + Iteration 7 0.000136238449 -0.779883384851 + Iteration 8 0.000039507881 -0.779883706731 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918059835 + + CPU time [min]: 1.959 Wall time [min]: 0.313 + + MO: 12 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609855073 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475352874 + Correction for frozen LNO [au]: -0.000134502199 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 1.979 Wall time [min]: 0.318 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581251240319 + + LMP2 domain correlation energy contribution [au]: -0.052475447621 + + CPU time [min]: 1.980 Wall time [min]: 0.318 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188192409273 -0.595770423881 + Iteration 2 0.054151392778 -0.612066332048 + Iteration 3 0.020496731636 -0.616117101191 + Iteration 4 0.005591863728 -0.616055671647 + Iteration 5 0.001828891036 -0.616088032188 + Iteration 6 0.000510672547 -0.616076169677 + Iteration 7 0.000119255838 -0.616076236541 + Iteration 8 0.000036001626 -0.616076674756 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492528367 + + CPU time [min]: 2.071 Wall time [min]: 0.331 + + MO: 13 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609848733 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475346477 + Correction for frozen LNO [au]: -0.000134502256 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 2.091 Wall time [min]: 0.336 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581251242987 + + LMP2 domain correlation energy contribution [au]: -0.052475441116 + + CPU time [min]: 2.092 Wall time [min]: 0.337 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188192197992 -0.595770427982 + Iteration 2 0.054151477093 -0.612066295818 + Iteration 3 0.020496733836 -0.616117094071 + Iteration 4 0.005591855649 -0.616055666435 + Iteration 5 0.001828876336 -0.616088030665 + Iteration 6 0.000510670652 -0.616076168481 + Iteration 7 0.000119256468 -0.616076236813 + Iteration 8 0.000036002130 -0.616076674585 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492522499 + + CPU time [min]: 2.176 Wall time [min]: 0.349 + + MO: 14 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606602791 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489811322 + Correction for frozen LNO [au]: -0.000116791469 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 2.194 Wall time [min]: 0.354 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541373961920 + + LMP2 domain correlation energy contribution [au]: -0.042468159029 + + CPU time [min]: 2.195 Wall time [min]: 0.354 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177433711685 -0.555526706698 + Iteration 2 0.051841690799 -0.570856059787 + Iteration 3 0.019465258773 -0.574780517686 + Iteration 4 0.005193919245 -0.574678605345 + Iteration 5 0.001661037732 -0.574720637934 + Iteration 6 0.000435976211 -0.574706608965 + Iteration 7 0.000096042228 -0.574706448083 + Iteration 8 0.000023969631 -0.574706698129 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313000860 + + CPU time [min]: 2.262 Wall time [min]: 0.364 + + MO: 15 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609899729 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475397509 + Correction for frozen LNO [au]: -0.000134502219 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 2.282 Wall time [min]: 0.369 + + + Direct DF-CCSD calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581248297012 + + LMP2 domain correlation energy contribution [au]: -0.052475449606 + + CPU time [min]: 2.283 Wall time [min]: 0.370 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188095992960 -0.595767531611 + Iteration 2 0.054193518152 -0.612044599104 + Iteration 3 0.020499228742 -0.616109600308 + Iteration 4 0.005588800093 -0.616049278122 + Iteration 5 0.001822181213 -0.616083395971 + Iteration 6 0.000509843070 -0.616071698789 + Iteration 7 0.000119646287 -0.616072471811 + Iteration 8 0.000036299170 -0.616072699075 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492577312 + + CPU time [min]: 2.365 Wall time [min]: 0.382 + + ********************************************************************** + Dimensions of the extended domains: Minimum / Average / Maximum + + Number of atoms in domain: 12 12.0 12 + Number of atomic orbitals: 114 114.0 114 + Number of fitting functions: 372 372.0 372 + Number of occupied localized MOs: 15 15.0 15 + Number of PAOs: 93 93.0 93 + Number of occupied LNOs: 13 14.2 15 + Number of virtual LNOs: 51 63.6 78 + Number of NAFs: 171 204.4 244 + + ********************************************************************** + Distant (and weak) pair contributions, corrections + + Sum of pair energies [au]: 0.000000000000 (0.000%) + Sum of energy corrections [au]: -0.001631802273 (0.210%) + Pair energies + LNO corrections [au]: -0.001631802273 + Sum of LMP2 contributions [au]: -0.778813273860 + + ********************************************************************** + Time of manipulations in the EDs: max CPU/Wall [s] all CPU/Wall [min] + + PD construction & multipole pair E 0.29 0.10 0.00 0.00 + Construct MO basis of the ED 0.03 0.01 0.01 0.00 + (mu,nu|P) evaluation & trf 2 (ai|P) 0.26 0.06 0.06 0.01 + Evaluate MP2 energy of the ED 0.08 0.01 0.01 0.00 + Transformations to the LNO basis 0.07 0.02 0.01 0.00 + Build W_PQ (Jai or Jpi part) 0.02 0.00 0.00 0.00 + Evaluate MP2 energy of the LIS 0.04 0.00 0.00 0.00 + (mu,nu|P) evaluation & trf 2 J(abQ) 0.98 0.26 0.20 0.05 + Total of the above for all EDs 1.48 0.37 0.30 0.07 + + ********************************************************************** + Maximum memory requirement [MB]: + + PD construction & multipole pair E 2.4 + AO integral evaluation in the EDs 56.8 + (mu,nu|P) evaluation & trf 2 (aI|P) 74.4 + Evaluate MP2 energy in the EDs 14.8 + Transformation to the LNO basis 15.8 + (mu,nu|P) to Jab transformation 68.2 + Evaluate MP2 energy in the LIS 18.0 + Minimum requirement for LIS CCSD 44.3 + Actually allocated for LIS CCSD 184.7 + Minimum requirement for LIS (T) 0.0 + Actually allocated for LIS (T) 0.0 + + ====================================================================== + ====================================================================== + + + + ====================================================================== + ====================================================================== + + Final local CC results: + + Minimum number of correlated electrons: 26 ( 86.7%) + Maximum number of correlated electrons: 30 (100.0%) + Average number of correlated electrons: 28.4 ( 94.7%) + Minimum number of correlated orbitals: 65 ( 60.2%) + Maximum number of correlated orbitals: 93 ( 86.1%) + Average number of correlated orbitals: 77.8 ( 72.0%) + + CPU time for integral calculations [min]: 0.019 + Wall time for integral calculations [min]: 0.017 + + CPU time for SCF calculation [min]: 0.017 + Wall time for SCF calculation [min]: 0.012 + + CPU time for orbital localization [min]: 0.001 + Wall time for orbital localization [min]: 0.001 + + CPU time for integral transformations [min]: 0.316 + Wall time for integral transformations [min]: 0.082 + + Reference energy [au]: -230.535872383138 + + LMP2 correlation energy [au]: -0.778813273860 + Total LMP2 energy [au]: -231.314685656998 + + Total MP2 correction for dropped NAFs [au]: -0.000180122923 + Total MP2 correction [au]: -0.001811925196 + + CPU time for CCSD calculations [min]: 2.049 + Total CPU time for CCSD [min]: 2.401 + Wall time for CCSD calculations [min]: 0.299 + Total wall time for CCSD [min]: 0.412 + + CCSD correlation energy [au]: -0.818864180898 + Total CCSD energy [au]: -231.354736564036 + CCSD correlation energy + MP2 corrections [au]: -0.820676106094 + Total LNO-CCSD energy with MP2 corrections [au]: -231.356548489232 + + ====================================================================== + ====================================================================== + + ************************ 2023-07-21 08:58:47 ************************* + Normal termination of mrcc. + ********************************************************************** diff --git a/src/Utils/Tests/Resources/MRCC/ccsd_t.out b/src/Utils/Tests/Resources/MRCC/ccsd_t.out new file mode 100644 index 0000000..b4c3588 --- /dev/null +++ b/src/Utils/Tests/Resources/MRCC/ccsd_t.out @@ -0,0 +1,2141 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: March 18, 2022 + + ************************ 2023-07-21 08:59:13 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +mem=1024mb +mult=1 +charge=0 +calc=lno-ccsd(t) +localcc=on +lcorthr=normal +core=frozen +ccsalg=dfdirect +ccprog=ccsd +scflshift=0.2 +scftol=7 +scfmaxit=100 +basis=def2-svp +geom=xyz +12 + +C 1.39111 -0 -0 +C 0.695557 -1.20474 -0 +C -0.695557 -1.20474 -0 +C -1.39111 0 -0 +C -0.695557 1.20474 -0 +C 0.695557 1.20474 -0 +H 1.23554 -2.14001 0 +H -1.23554 -2.14001 0 +H -2.47107 0 0 +H -1.23554 2.14001 0 +H 1.23554 2.14001 0 +H 2.47107 -0 0 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=def2-svp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.9999d0 + bppdo=0.999d0 + bppdv=0.98 + bpedo=0.9999d0 + bpedv=0.995d0 + calc=ccsd(t) + ccmaxit=50 + ccprog=ccsd + ccsdalg=dfdirect + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=0 + cialg=direct + ciguess=off + cmpgrp=auto + comprest=off + core=frozen + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=auto + dfbasis_scf=auto + dfbasis_scf_sm=auto + dfintran=drpa + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=auto + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + freq=off + gamma=1.d0 + gauss=spher + geom=xyz + gopt=off + ghost=none + gtol=7 + grdens=off + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=none + intalg=auto + itol=11 + laptol=1.d-2 + lccoporder=lccfirst + lcorthr=normal + lccrest=off + lmp2dens=on + lnoepso=1e-5 + lnoepsv=1e-6 + boysalg=jacobi + localcc=2021 + localcorrsymm=off + locintrf=direct + mact= + maxact=off + maxdim=100 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1024mb + mmprog= + molden=on + mpitasks=1 + mulmet=3 + mult=1 + nacto=0 + nactv=0 + naf_amp=1.d-2 + naf_cor=1e-2 + naf_scf=off + nafalg=albe + naftyp=jpq + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + occ= + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=boys + orblocv=pao + orblocguess=cholesky + osveps=-1.d0 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qro=off + qscf=off + qmmm=off + redcost_exc=off + redcost_tddft=0.985d0 + refdet=none + rest=0 + rgrid=log3 + rism=off + rohfcore=standard + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=100 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=100 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=8 + scfext=10 + scfguessdens= + scfiguess=sad + scfloc=off + scflshift=0.2 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=100 + scftype= + scftol=7 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=-1.d0 + sqmprog= + subminp=top + symm= + talg=lapl + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=off + uncontract=off + unit=angs + usedisk=2 + verbosity=2 + wpairtol=1.d-5 + + ************************ 2023-07-21 08:59:13 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Number of atoms: 12 + Charge: 0 + Number of electrons: 42 + Number of core electrons: 12 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 2.62881691 0.00000000 0.00000000 12.000000 6 + 2 C 1.31441223 -2.27662865 0.00000000 12.000000 6 + 3 C -1.31441223 -2.27662865 0.00000000 12.000000 6 + 4 C -2.62881691 0.00000000 0.00000000 12.000000 6 + 5 C -1.31441223 2.27662865 0.00000000 12.000000 6 + 6 C 1.31441223 2.27662865 0.00000000 12.000000 6 + 7 H 2.33483222 -4.04403281 0.00000000 1.007825 1 + 8 H -2.33483222 -4.04403281 0.00000000 1.007825 1 + 9 H -4.66964554 0.00000000 0.00000000 1.007825 1 + 10 H -2.33483222 4.04403281 0.00000000 1.007825 1 + 11 H 2.33483222 4.04403281 0.00000000 1.007825 1 + 12 H 4.66964554 0.00000000 0.00000000 1.007825 1 + + This molecule is an asymmetric top. + This molecule is planar. + + Rotational constants [cm-1]: + 0.191283953231 0.191283474894 0.095641857031 + + Point group: D2h + Computational point group: D2h + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 2.62881691 0.00000000 + 2 C -2.27662865 1.31441223 0.00000000 + 3 C -2.27662865 -1.31441223 0.00000000 + 4 C 0.00000000 -2.62881691 0.00000000 + 5 C 2.27662865 -1.31441223 0.00000000 + 6 C 2.27662865 1.31441223 0.00000000 + 7 H -4.04403281 2.33483222 0.00000000 + 8 H -4.04403281 -2.33483222 0.00000000 + 9 H 0.00000000 -4.66964554 0.00000000 + 10 H 4.04403281 -2.33483222 0.00000000 + 11 H 4.04403281 2.33483222 0.00000000 + 12 H 0.00000000 4.66964554 0.00000000 + + Nuclear repulsion energy [au]: 204.069354270801 + +Warning: for H atoms in the case of dfbasis_scf=auto the AO basis is set as dfbasis_scf instead of def2-qzvp(pd)-ri-jk because the AO basis is larger. Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired. + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Initializing the SAD routines for the initial guess... + Checking the files required for the initial guess... + Density files have not been found for the initial guess. + Generating SCFDENSITIES.C.def2-svp.0 + Generating SCFDENSITIES.H.def2-svp.0 + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Character table for point group D2h: + + E C2z C2y C2x i Qxy Qxz Qyz + Ag 1 1 1 1 1 1 1 1 + B1g 1 1 -1 -1 1 1 -1 -1 + B2g 1 -1 1 -1 1 -1 1 -1 + B3g 1 -1 -1 1 1 -1 -1 1 + Au 1 1 1 1 -1 -1 -1 -1 + B1u 1 1 -1 -1 -1 -1 1 1 + B2u 1 -1 1 -1 -1 1 -1 1 + B3u 1 -1 -1 1 -1 1 1 -1 + + Number of basis functions per irrep: + Ag 24 + B1g 18 + B2g 6 + B3g 9 + Au 6 + B1u 9 + B2u 24 + B3u 18 + + + Calculation of overlap integrals... + CPU time [min]: 0.002 Wall time [min]: 0.014 + + Calculation of the square root of the overlap matrix... + Minimum eigenvalue of the overlap matrix: 0.308292E-03 + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of kinetic energy integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + Calculation of dipole moment integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of prescreening integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of two-center Coulomb integrals... + 1% done. + 12% done. + 23% done. + 34% done. + 47% done. + 58% done. + 69% done. + 80% done. + 91% done. + 100% done. + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of inverse square root of the two-center integral matrix... + CPU time [min]: 0.009 Wall time [min]: 0.015 + + Calculation of three-center Coulomb integrals... + 1% done. + 14% done. + 27% done. + 38% done. + 54% done. + 68% done. + 79% done. + 91% done. + 100% done. + CPU time [min]: 0.019 Wall time [min]: 0.017 + + ************************ 2023-07-21 08:59:14 ************************* + Executing scf... + + Allocation of 1024.0 Mbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + RMS of [F,P]: 0.03804349294156 + RMS of difference density: 0.04242243321397 + Gap [au]: 0.46550911 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 1 IS -229.9993683076503999 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + RMS of [F,P]: 0.00920945353730 + RMS of difference density: 0.00880971259833 + Gap [au]: 0.47928182 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 2 IS -230.5005317732358776 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.007 Wall time [min]: 0.005 + + RMS of [F,P]: 0.00299811566822 + RMS of difference density: 0.00348702092474 + Gap [au]: 0.47293484 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 3 IS -230.5319941035970714 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.007 Wall time [min]: 0.005 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + RMS of [F,P]: 0.00105868221881 + RMS of difference density: 0.00137973294150 + Gap [au]: 0.47277488 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 4 IS -230.5353969566976957 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.009 Wall time [min]: 0.007 + + RMS of [F,P]: 0.00009037933602 + RMS of difference density: 0.00015089550508 + Gap [au]: 0.47250320 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 5 IS -230.5358673673948715 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.009 Wall time [min]: 0.007 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + RMS of [F,P]: 0.00001125561026 + RMS of difference density: 0.00002277931561 + Gap [au]: 0.47249479 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 6 IS -230.5358723235226535 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.012 Wall time [min]: 0.009 + + RMS of [F,P]: 0.00000175357445 + RMS of difference density: 0.00000636129409 + Gap [au]: 0.47249283 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 7 IS -230.5358723814474615 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.012 Wall time [min]: 0.009 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.013 Wall time [min]: 0.010 + + RMS of [F,P]: 0.00000021398017 + RMS of difference density: 0.00000083390097 + Gap [au]: 0.47249254 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 8 IS -230.5358723831085399 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.014 Wall time [min]: 0.010 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.015 Wall time [min]: 0.011 + + RMS of [F,P]: 0.00000002803540 + RMS of difference density: 0.00000006727058 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 9 IS -230.5358723831378143 [AU] + ====================================================================== + ITERATION STEP 10 + CPU time [min]: 0.015 Wall time [min]: 0.011 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.016 Wall time [min]: 0.012 + + RMS of [F,P]: 0.00000000337273 + RMS of difference density: 0.00000000434359 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 10 IS -230.5358723831379280 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + Ag B1g B2g B3g Au B1u B2u B3u + FINAL ALPHA OCC: 6 3 1 1 0 1 5 4 + FINAL BETA OCC: 6 3 1 1 0 1 5 4 + + ***FINAL HARTREE-FOCK ENERGY: -230.5358723831379280 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2023-07-21 08:59:15 ************************* + Executing orbloc... + + Allocation of 1024.0 Mbytes of memory... + + Localization of occupied orbitals... + Localization type: Boys + Localization algorithm: Jacobi + + Step Convergence + 1 6.498369611637 + 2 1.599254288289 + 3 0.042801514619 + 4 0.019570404040 + 5 0.006981609302 + 6 0.010092215630 + 7 0.029978512764 + 8 0.067030080811 + 9 0.057537366761 + 10 0.019083836596 + 11 0.004718089812 + 12 0.001169369762 + 13 0.000294564966 + 14 0.000074521274 + 15 0.000018884642 + 16 0.000004791086 + 17 0.000001216421 + 18 0.000000309000 + 19 0.000000078525 + 20 0.000000019963 + 21 0.000000005077 + 22 0.000000001291 + 23 0.000000000329 + + Localization succeeded. + + File MOCOEF is overwritten with localized orbitals. + + CPU time [min]: 0.001 Wall time [min]: 0.001 + + ************************ 2023-07-21 08:59:15 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Calculation of two-center Coulomb integrals... + 1% done. + 14% done. + 25% done. + 39% done. + 57% done. + 70% done. + 83% done. + 94% done. + 100% done. + CPU time [min]: 0.002 Wall time [min]: 0.002 + + + ************************ 2023-07-21 08:59:15 ************************* + Executing drpa... + + Three-index integral transformation + + Allocation of 1024.0 Mbytes of memory... + + Constructing PAOs... + CPU time [min]: 0.001 Wall time [min]: 0.001 + + Executing the Boughton-Pulay algorithm... + with occ/virt MO completeness: 0.9990000000 0.9800000000 + + MO Natoms Completeness Atoms + 1 6 0.999117 1 2 3 4 7 8 + 2 6 0.999159 3 4 5 6 9 10 + 3 6 0.999508 1 2 3 4 5 6 + 4 6 0.999097 1 4 5 6 9 10 + 5 6 0.999508 1 2 3 4 5 6 + 6 6 0.999117 1 2 3 4 7 8 + 7 6 0.999117 1 2 5 6 11 12 + 8 6 0.999117 3 4 5 6 9 10 + 9 6 0.999508 1 2 3 4 5 6 + 10 6 0.999508 1 2 3 4 5 6 + 11 6 0.999508 1 2 3 4 5 6 + 12 6 0.999508 1 2 3 4 5 6 + 13 6 0.999159 1 2 5 6 11 12 + 14 6 0.999159 1 2 3 4 7 8 + 15 6 0.999097 1 4 5 6 11 12 + + 16 5 0.986574 1 2 3 6 12 + 17 4 0.981507 1 2 6 12 + 18 5 0.983422 1 2 5 6 12 + 19 4 0.999064 1 2 4 6 + 20 4 0.992522 1 2 6 12 + 21 3 0.980848 1 2 6 + 22 4 0.992025 1 2 4 6 + 23 6 0.994507 1 2 3 5 6 12 + 24 5 0.995947 1 2 6 7 11 + 25 2 0.989560 1 2 + 26 1 0.997295 1 + 27 1 0.998552 1 + 28 2 0.981570 1 3 + 29 3 0.982724 1 6 12 + 30 5 0.986574 1 2 3 6 7 + 31 4 0.981507 1 2 3 7 + 32 5 0.983422 1 2 3 6 7 + 33 4 0.999064 1 2 3 5 + 34 4 0.983998 1 2 3 7 + 35 3 0.984780 1 2 7 + 36 4 0.992025 1 2 3 5 + 37 6 0.987315 1 2 3 4 7 12 + 38 6 0.989386 1 2 3 4 6 7 + 39 3 0.984531 1 2 8 + 40 2 0.990396 2 3 + 41 1 0.998552 2 + 42 1 0.991186 2 + 43 2 0.980350 2 3 + 44 5 0.986574 2 3 4 5 8 + 45 4 0.981507 2 3 4 8 + 46 5 0.983422 2 3 4 5 8 + 47 4 0.999064 2 3 4 6 + 48 4 0.983998 2 3 4 8 + 49 3 0.984780 3 4 8 + 50 4 0.992025 2 3 4 6 + 51 6 0.987315 1 2 3 4 8 9 + 52 6 0.989386 1 2 3 4 5 8 + 53 3 0.984531 3 4 7 + 54 2 0.990396 2 3 + 55 1 0.998552 3 + 56 1 0.991186 3 + 57 2 0.980350 2 3 + 58 5 0.986574 3 4 5 6 9 + 59 4 0.981507 3 4 5 9 + 60 5 0.983422 3 4 5 6 9 + 61 4 0.999064 1 3 4 5 + 62 4 0.992522 3 4 5 9 + 63 3 0.980848 3 4 5 + 64 4 0.992025 1 3 4 5 + 65 6 0.994507 2 3 4 5 6 9 + 66 5 0.995947 3 4 5 8 10 + 67 2 0.989560 4 5 + 68 1 0.997295 4 + 69 1 0.998552 4 + 70 2 0.981570 4 6 + 71 3 0.982724 4 5 9 + 72 5 0.986574 3 4 5 6 10 + 73 4 0.981507 4 5 6 10 + 74 5 0.983422 3 4 5 6 10 + 75 4 0.999064 2 4 5 6 + 76 4 0.983998 4 5 6 10 + 77 3 0.984780 4 5 10 + 78 4 0.992025 2 4 5 6 + 79 6 0.987315 1 4 5 6 9 10 + 80 6 0.989386 1 3 4 5 6 10 + 81 3 0.984531 4 5 11 + 82 2 0.990396 5 6 + 83 1 0.998552 5 + 84 1 0.991186 5 + 85 2 0.980350 5 6 + 86 5 0.986574 1 2 5 6 11 + 87 4 0.981507 1 5 6 11 + 88 5 0.983422 1 2 5 6 11 + 89 4 0.999064 1 3 5 6 + 90 4 0.983998 1 5 6 11 + 91 3 0.984780 1 6 11 + 92 4 0.992025 1 3 5 6 + 93 6 0.987315 1 4 5 6 11 12 + 94 6 0.989386 1 2 4 5 6 11 + 95 3 0.984531 1 6 10 + 96 2 0.990396 5 6 + 97 1 0.998552 6 + 98 1 0.991186 6 + 99 2 0.980350 5 6 + 100 5 0.982522 1 2 7 8 12 + 101 3 0.989952 2 3 7 + 102 2 0.990170 2 7 + 103 2 0.994988 2 7 + 104 2 0.997592 2 7 + 105 5 0.982522 3 4 7 8 9 + 106 3 0.989952 2 3 8 + 107 2 0.990170 3 8 + 108 2 0.994988 3 8 + 109 2 0.997592 3 8 + 110 4 0.981909 4 5 8 9 + 111 3 0.989952 3 4 9 + 112 2 0.990170 4 9 + 113 1 0.983262 9 + 114 2 0.993756 4 9 + 115 5 0.982522 4 5 9 10 11 + 116 3 0.989952 5 6 10 + 117 2 0.990170 5 10 + 118 2 0.994988 5 10 + 119 2 0.997592 5 10 + 120 5 0.982522 1 6 10 11 12 + 121 3 0.989952 5 6 11 + 122 2 0.990170 6 11 + 123 2 0.994988 6 11 + 124 2 0.997592 6 11 + 125 4 0.981909 1 6 7 12 + 126 3 0.989952 1 2 12 + 127 2 0.990170 1 12 + 128 1 0.983262 12 + 129 2 0.993756 1 12 + CPU time [min]: 0.001 Wall time [min]: 0.001 + + Warning: point group symmetry was detected, but localcorrsymm=off + The local correlation calculation will not exploit the symmetry + + Constructing orbital domains... + CPU time [min]: 0.005 Wall time [min]: 0.002 + + Dimensions of the primary domains: Minimum / Average / Maximum + + Number of atoms in domain: 12 12.0 12 + Number of atoms in occ BP domain: 6 6.0 6 + Number of atoms in PAO BP domain: 1 3.3 6 + Number of atomic orbitals: 114 114.0 114 + Number of PAOs: 66 73.2 84 + + Prescreening pairs... + CPU time [min]: 0.005 Wall time [min]: 0.002 + + Occupied LMO domain definition with Boughton-Pulay completeness: 0.9999000000 + + MO Natoms Completeness Atoms + 1 9 0.999964 1 2 3 4 5 6 7 8 12 + 2 10 0.999999 1 2 3 4 5 6 8 9 10 11 + 3 10 0.999989 1 2 3 4 5 6 7 8 11 12 + 4 9 0.999964 1 2 3 4 5 6 9 10 11 + 5 10 0.999989 1 2 3 4 5 6 9 10 11 12 + 6 9 0.999964 1 2 3 4 5 6 7 8 9 + 7 9 0.999964 1 2 3 4 5 6 7 11 12 + 8 9 0.999964 1 2 3 4 5 6 8 9 10 + 9 10 0.999989 1 2 3 4 5 6 7 8 9 10 + 10 10 0.999989 1 2 3 4 5 6 7 8 11 12 + 11 10 0.999989 1 2 3 4 5 6 9 10 11 12 + 12 10 0.999989 1 2 3 4 5 6 7 8 9 10 + 13 10 0.999999 1 2 3 4 5 6 7 10 11 12 + 14 10 0.999999 1 2 3 4 5 6 7 8 9 12 + 15 9 0.999964 1 2 3 4 5 6 10 11 12 + + Executing the Boughton-Pulay algorithm... + with occ MO completeness: 0.9850000000 + + MO Natoms Completeness Atoms + 1 2 0.990518 2 7 + 2 2 0.986980 4 5 + 3 5 0.990219 1 2 3 5 6 + 4 2 0.990518 5 10 + 5 5 0.990219 1 3 4 5 6 + 6 2 0.990518 3 8 + 7 2 0.990518 1 12 + 8 2 0.990518 4 9 + 9 5 0.990219 1 2 3 4 5 + 10 5 0.990219 1 2 3 5 6 + 11 5 0.990219 1 3 4 5 6 + 12 5 0.990219 1 2 3 4 5 + 13 2 0.986980 1 6 + 14 2 0.986980 2 3 + 15 2 0.990518 6 11 + CPU time [min]: 0.005 Wall time [min]: 0.002 + + Dimensions of the occupied LMO domains: Minimum / Average / Maximum + + Number of atoms in domain: 9 9.6 10 + Number of atomic orbitals: 99 102.0 104 + + Total number of pairs: 105 + Number of distant pairs: 0 (0.0%) + Sum of multipole based pair energies: 0.0000000000 + + CPU time [min]: 0.005 Wall time [min]: 0.002 + Number of strong pairs: 105 (100.0%) + 1.53 MB memory is used for domain independent quantities + + Calculating the contribution of occupied LMOs... + using local fitting domains + + MO: 1 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606604436 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489812902 + Correction for frozen LNO [au]: -0.000116791534 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 0.024 Wall time [min]: 0.008 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541374847594 + + LMP2 domain correlation energy contribution [au]: -0.042468167832 + + CPU time [min]: 0.025 Wall time [min]: 0.008 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177432636191 -0.555527536640 + Iteration 2 0.051846139634 -0.570856750231 + Iteration 3 0.019465960529 -0.574781525916 + Iteration 4 0.005196131778 -0.574679917465 + Iteration 5 0.001661168153 -0.574721538926 + Iteration 6 0.000435940466 -0.574707599029 + Iteration 7 0.000095998041 -0.574707366657 + Iteration 8 0.000023942802 -0.574707642417 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313013849 + + CPU time [min]: 0.090 Wall time [min]: 0.018 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385107070 + CCSD(T) correlation energy [au]: -0.048698120919 + + CPU time [min]: 0.123 Wall time [min]: 0.022 + + MO: 2 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609850846 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475348759 + Correction for frozen LNO [au]: -0.000134502087 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 0.142 Wall time [min]: 0.027 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 35.67 MB is the minimal memory requirement for (T) + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581251219719 + + LMP2 domain correlation energy contribution [au]: -0.052475443476 + + CPU time [min]: 0.143 Wall time [min]: 0.027 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188192309984 -0.595770403264 + Iteration 2 0.054151438819 -0.612066291574 + Iteration 3 0.020496735175 -0.616117076165 + Iteration 4 0.005591861369 -0.616055647962 + Iteration 5 0.001828884473 -0.616088010414 + Iteration 6 0.000510671888 -0.616076148045 + Iteration 7 0.000119256292 -0.616076215678 + Iteration 8 0.000036002008 -0.616076653665 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492524706 + + CPU time [min]: 0.226 Wall time [min]: 0.039 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 52.46 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.002267631497 + CCSD(T) correlation energy [au]: -0.056760156203 + + CPU time [min]: 0.273 Wall time [min]: 0.045 + + MO: 3 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890571909 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802647944 + Correction for frozen LNO [au]: -0.000087923965 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 0.296 Wall time [min]: 0.050 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850359816 + + LMP2 domain correlation energy contribution [au]: -0.060794277435 + + CPU time [min]: 0.299 Wall time [min]: 0.051 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882167788 -0.753444973341 + Iteration 2 0.060806989955 -0.774353018832 + Iteration 3 0.023936374972 -0.779746170453 + Iteration 4 0.006150090542 -0.779861422301 + Iteration 5 0.001915592219 -0.779882300020 + Iteration 6 0.000555646179 -0.779884121239 + Iteration 7 0.000136438019 -0.779882272794 + Iteration 8 0.000039546549 -0.779882585478 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918029278 + + CPU time [min]: 0.529 Wall time [min]: 0.084 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252480386 + CCSD(T) correlation energy [au]: -0.065170509664 + + CPU time [min]: 0.678 Wall time [min]: 0.100 + + MO: 4 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606600315 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489809178 + Correction for frozen LNO [au]: -0.000116791137 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 0.696 Wall time [min]: 0.104 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541373893465 + + LMP2 domain correlation energy contribution [au]: -0.042468156888 + + CPU time [min]: 0.697 Wall time [min]: 0.105 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177433545829 -0.555526636344 + Iteration 2 0.051841672599 -0.570855970557 + Iteration 3 0.019465248485 -0.574780439353 + Iteration 4 0.005193897370 -0.574678523434 + Iteration 5 0.001661030639 -0.574720561808 + Iteration 6 0.000435975557 -0.574706532643 + Iteration 7 0.000096042429 -0.574706372474 + Iteration 8 0.000023969676 -0.574706622417 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047312998895 + + CPU time [min]: 0.765 Wall time [min]: 0.114 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385106493 + CCSD(T) correlation energy [au]: -0.048698105388 + + CPU time [min]: 0.796 Wall time [min]: 0.118 + + MO: 5 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890612147 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802688628 + Correction for frozen LNO [au]: -0.000087923519 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 0.819 Wall time [min]: 0.124 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741851380096 + + LMP2 domain correlation energy contribution [au]: -0.060794187620 + + CPU time [min]: 0.822 Wall time [min]: 0.125 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215927356588 -0.753445926921 + Iteration 2 0.060820176165 -0.774354723327 + Iteration 3 0.023939807074 -0.779746952238 + Iteration 4 0.006150746513 -0.779862500756 + Iteration 5 0.001915619181 -0.779883347504 + Iteration 6 0.000555616433 -0.779885100078 + Iteration 7 0.000136238768 -0.779883259172 + Iteration 8 0.000039507951 -0.779883581053 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061917947577 + + CPU time [min]: 1.052 Wall time [min]: 0.157 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252475785 + CCSD(T) correlation energy [au]: -0.065170423361 + + CPU time [min]: 1.208 Wall time [min]: 0.174 + + MO: 6 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606603395 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489812170 + Correction for frozen LNO [au]: -0.000116791225 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 1.226 Wall time [min]: 0.179 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541374796941 + + LMP2 domain correlation energy contribution [au]: -0.042468167098 + + CPU time [min]: 1.227 Wall time [min]: 0.179 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177432637759 -0.555527483690 + Iteration 2 0.051846138316 -0.570856696679 + Iteration 3 0.019465959538 -0.574781471277 + Iteration 4 0.005196132639 -0.574679862879 + Iteration 5 0.001661168396 -0.574721483978 + Iteration 6 0.000435940391 -0.574707544096 + Iteration 7 0.000095997983 -0.574707311683 + Iteration 8 0.000023942792 -0.574707587449 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313013136 + + CPU time [min]: 1.295 Wall time [min]: 0.190 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385107045 + CCSD(T) correlation energy [au]: -0.048698120181 + + CPU time [min]: 1.332 Wall time [min]: 0.194 + + MO: 7 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606633740 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489841490 + Correction for frozen LNO [au]: -0.000116792250 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 1.350 Wall time [min]: 0.198 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541378790176 + + LMP2 domain correlation energy contribution [au]: -0.042468198926 + + CPU time [min]: 1.351 Wall time [min]: 0.199 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177576176733 -0.555532546154 + Iteration 2 0.051857956276 -0.570876698515 + Iteration 3 0.019472291206 -0.574790339435 + Iteration 4 0.005215264313 -0.574691912070 + Iteration 5 0.001667448626 -0.574728130023 + Iteration 6 0.000436358086 -0.574714374518 + Iteration 7 0.000095840485 -0.574713491842 + Iteration 8 0.000023896526 -0.574713861472 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313043647 + + CPU time [min]: 1.413 Wall time [min]: 0.208 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385115498 + CCSD(T) correlation energy [au]: -0.048698159146 + + CPU time [min]: 1.445 Wall time [min]: 0.212 + + MO: 8 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606634892 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489842345 + Correction for frozen LNO [au]: -0.000116792547 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 1.462 Wall time [min]: 0.216 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541378841135 + + LMP2 domain correlation energy contribution [au]: -0.042468199781 + + CPU time [min]: 1.464 Wall time [min]: 0.217 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177576184091 -0.555532598901 + Iteration 2 0.051857959297 -0.570876752942 + Iteration 3 0.019472293199 -0.574790394440 + Iteration 4 0.005215265048 -0.574691967246 + Iteration 5 0.001667448842 -0.574728185193 + Iteration 6 0.000436358204 -0.574714429694 + Iteration 7 0.000095840526 -0.574713547011 + Iteration 8 0.000023896529 -0.574713916643 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313044467 + + CPU time [min]: 1.536 Wall time [min]: 0.227 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385115535 + CCSD(T) correlation energy [au]: -0.048698160002 + + CPU time [min]: 1.568 Wall time [min]: 0.231 + + MO: 9 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890714011 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802789269 + Correction for frozen LNO [au]: -0.000087924742 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 1.591 Wall time [min]: 0.237 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850432298 + + LMP2 domain correlation energy contribution [au]: -0.060794418603 + + CPU time [min]: 1.593 Wall time [min]: 0.238 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882191102 -0.753445022814 + Iteration 2 0.060806983546 -0.774353067246 + Iteration 3 0.023936369887 -0.779746217333 + Iteration 4 0.006150090583 -0.779861468961 + Iteration 5 0.001915591633 -0.779882346771 + Iteration 6 0.000555645654 -0.779884168064 + Iteration 7 0.000136437734 -0.779882319604 + Iteration 8 0.000039546489 -0.779882632289 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918155305 + + CPU time [min]: 1.820 Wall time [min]: 0.270 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252498459 + CCSD(T) correlation energy [au]: -0.065170653764 + + CPU time [min]: 1.975 Wall time [min]: 0.287 + + MO: 10 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890765523 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802840716 + Correction for frozen LNO [au]: -0.000087924806 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 1.998 Wall time [min]: 0.293 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850408495 + + LMP2 domain correlation energy contribution [au]: -0.060794470018 + + CPU time [min]: 2.001 Wall time [min]: 0.294 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882180496 -0.753444995281 + Iteration 2 0.060806978903 -0.774353039018 + Iteration 3 0.023936368386 -0.779746188897 + Iteration 4 0.006150090366 -0.779861440380 + Iteration 5 0.001915591567 -0.779882318170 + Iteration 6 0.000555645597 -0.779884139457 + Iteration 7 0.000136437725 -0.779882291006 + Iteration 8 0.000039546487 -0.779882603690 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918201411 + + CPU time [min]: 2.232 Wall time [min]: 0.326 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252503249 + CCSD(T) correlation energy [au]: -0.065170704660 + + CPU time [min]: 2.385 Wall time [min]: 0.343 + + MO: 11 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890747884 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802823385 + Correction for frozen LNO [au]: -0.000087924499 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 2.409 Wall time [min]: 0.349 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741851550037 + + LMP2 domain correlation energy contribution [au]: -0.060794322265 + + CPU time [min]: 2.411 Wall time [min]: 0.350 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215927379735 -0.753446080175 + Iteration 2 0.060820170953 -0.774354877976 + Iteration 3 0.023939803222 -0.779747106807 + Iteration 4 0.006150746790 -0.779862655135 + Iteration 5 0.001915618588 -0.779883501968 + Iteration 6 0.000555615881 -0.779885254590 + Iteration 7 0.000136238433 -0.779883413672 + Iteration 8 0.000039507880 -0.779883735552 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918068860 + + CPU time [min]: 2.646 Wall time [min]: 0.383 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252491893 + CCSD(T) correlation energy [au]: -0.065170560753 + + CPU time [min]: 2.803 Wall time [min]: 0.399 + + MO: 12 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.060890593261 + Number of occupied LNOs: 15 (100.00%) + Number of virtual LNOs: 78 (83.87%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.060802669315 + Correction for frozen LNO [au]: -0.000087923946 (0.144%) + Number of NAFs: 244 (65.59%) + CPU time [min]: 2.826 Wall time [min]: 0.405 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 15 78 244 + 73.98 MB is the minimal memory requirement for (T) + 44.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.741850332466 + + LMP2 domain correlation energy contribution [au]: -0.060794298765 + + CPU time [min]: 2.829 Wall time [min]: 0.407 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.215882173714 -0.753444939500 + Iteration 2 0.060806989550 -0.774352983750 + Iteration 3 0.023936374029 -0.779746134534 + Iteration 4 0.006150090506 -0.779861386353 + Iteration 5 0.001915592162 -0.779882264103 + Iteration 6 0.000555646125 -0.779884085350 + Iteration 7 0.000136438008 -0.779882236898 + Iteration 8 0.000039546547 -0.779882549583 + + CCSD iteration has converged in 8 steps. + 184.65 MB memory was utilized by CCSD + + T1 diagnostic: 1.025E-02 D1 diagnostic: 2.950E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.061918048034 + + CPU time [min]: 3.065 Wall time [min]: 0.440 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 118.78 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.003252483486 + CCSD(T) correlation energy [au]: -0.065170531520 + + CPU time [min]: 3.222 Wall time [min]: 0.456 + + MO: 13 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609840755 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475338559 + Correction for frozen LNO [au]: -0.000134502196 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 3.242 Wall time [min]: 0.461 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 35.67 MB is the minimal memory requirement for (T) + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581251233369 + + LMP2 domain correlation energy contribution [au]: -0.052475433254 + + CPU time [min]: 3.243 Wall time [min]: 0.462 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188192292787 -0.595770419259 + Iteration 2 0.054151429000 -0.612066306076 + Iteration 3 0.020496730735 -0.616117088604 + Iteration 4 0.005591859420 -0.616055660179 + Iteration 5 0.001828883904 -0.616088022508 + Iteration 6 0.000510671599 -0.616076160140 + Iteration 7 0.000119256110 -0.616076227725 + Iteration 8 0.000036001812 -0.616076665724 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492515279 + + CPU time [min]: 3.326 Wall time [min]: 0.473 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 52.46 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.002267630893 + CCSD(T) correlation energy [au]: -0.056760146172 + + CPU time [min]: 3.373 Wall time [min]: 0.479 + + MO: 14 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.052609897898 + Number of occupied LNOs: 13 (86.67%) + Number of virtual LNOs: 60 (64.52%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.052475395781 + Correction for frozen LNO [au]: -0.000134502118 (0.256%) + Number of NAFs: 192 (51.61%) + CPU time [min]: 3.392 Wall time [min]: 0.484 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 13 60 192 + 35.67 MB is the minimal memory requirement for (T) + 22.33 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.581248278879 + + LMP2 domain correlation energy contribution [au]: -0.052475447898 + + CPU time [min]: 3.393 Wall time [min]: 0.484 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.188095998336 -0.595767513213 + Iteration 2 0.054193519528 -0.612044581073 + Iteration 3 0.020499230289 -0.616109582513 + Iteration 4 0.005588801418 -0.616049260668 + Iteration 5 0.001822182037 -0.616083378548 + Iteration 6 0.000509843340 -0.616071681327 + Iteration 7 0.000119646393 -0.616072454365 + Iteration 8 0.000036299262 -0.616072681628 + + CCSD iteration has converged in 8 steps. + 70.97 MB memory was utilized by CCSD + + T1 diagnostic: 1.100E-02 D1 diagnostic: 3.426E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.054492575830 + + CPU time [min]: 3.469 Wall time [min]: 0.495 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 52.46 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.002267617472 + CCSD(T) correlation energy [au]: -0.056760193302 + + CPU time [min]: 3.519 Wall time [min]: 0.501 + + MO: 15 + Number of atoms in domain: 12 + Number of atomic orbitals: 114 + Number of atoms for local DF: 12 + Number of fitting functions: 372 (100.00%) + Number of occupied orbitals: 15 + Number of virtual orbitals: 93 + Number of Cholesky vectors: 5 + MP2 energy in ED [au]: -0.042606602869 + Number of occupied LNOs: 14 (93.33%) + Number of virtual LNOs: 51 (54.84%) + Number of Cholesky vectors: 5 + MP2 energy in LIS [au]: -0.042489811441 + Correction for frozen LNO [au]: -0.000116791428 (0.274%) + Number of NAFs: 171 (45.97%) + CPU time [min]: 3.537 Wall time [min]: 0.505 + + + Direct DF-CCSD(T) calculation + + Convergence criterion: 1.0E-05 + + Number of occupied/virtual/auxiliary orbitals: 14 51 171 + 25.35 MB is the minimal memory requirement for (T) + 17.25 MB is the minimal memory requirement for CCSD + + MP2 correlation energy [au]: -0.541373946378 + + LMP2 domain correlation energy contribution [au]: -0.042468159151 + + CPU time [min]: 3.538 Wall time [min]: 0.506 + + + Starting CCSD iterations... + + Residual norm Correlation Energy + Iteration 1 0.177433564330 -0.555526689874 + Iteration 2 0.051841678015 -0.570856027280 + Iteration 3 0.019465251948 -0.574780496308 + Iteration 4 0.005193899564 -0.574678580750 + Iteration 5 0.001661031397 -0.574720618819 + Iteration 6 0.000435975744 -0.574706589664 + Iteration 7 0.000096042466 -0.574706429454 + Iteration 8 0.000023969682 -0.574706679403 + + CCSD iteration has converged in 8 steps. + 42.12 MB memory was utilized by CCSD + + T1 diagnostic: 1.055E-02 D1 diagnostic: 3.276E-02 + + T1 contribution [au]: 0.000000000000 + CCSD correlation energy [au]: -0.047313000968 + + CPU time [min]: 3.603 Wall time [min]: 0.516 + + Calculation of (T) correction... + + Laplace threshold, nquadmin: 1.00E-02 3 + Number of quadrature points: 3 + + 37.44 MB memory is utilized for (T) + + 0% 25% 50% 75% 100% + |---------|---------|---------|---------| + + (T) correction [au]: -0.001385106615 + CCSD(T) correlation energy [au]: -0.048698107584 + + CPU time [min]: 3.638 Wall time [min]: 0.520 + + ********************************************************************** + Dimensions of the extended domains: Minimum / Average / Maximum + + Number of atoms in domain: 12 12.0 12 + Number of atomic orbitals: 114 114.0 114 + Number of fitting functions: 372 372.0 372 + Number of occupied localized MOs: 15 15.0 15 + Number of PAOs: 93 93.0 93 + Number of occupied LNOs: 13 14.2 15 + Number of virtual LNOs: 51 63.6 78 + Number of NAFs: 171 204.4 244 + + ********************************************************************** + Distant (and weak) pair contributions, corrections + + Sum of pair energies [au]: 0.000000000000 (0.000%) + Sum of energy corrections [au]: -0.001631801999 (0.210%) + Pair energies + LNO corrections [au]: -0.001631801999 + Sum of LMP2 contributions [au]: -0.778813273881 + + ********************************************************************** + Time of manipulations in the EDs: max CPU/Wall [s] all CPU/Wall [min] + + PD construction & multipole pair E 0.27 0.09 0.00 0.00 + Construct MO basis of the ED 0.04 0.01 0.01 0.00 + (mu,nu|P) evaluation & trf 2 (ai|P) 0.26 0.06 0.06 0.01 + Evaluate MP2 energy of the ED 0.07 0.01 0.01 0.00 + Transformations to the LNO basis 0.07 0.01 0.01 0.00 + Build W_PQ (Jai or Jpi part) 0.01 0.00 0.00 0.00 + Evaluate MP2 energy of the LIS 0.03 0.00 0.00 0.00 + (mu,nu|P) evaluation & trf 2 J(abQ) 0.92 0.24 0.19 0.05 + Total of the above for all EDs 1.40 0.35 0.30 0.07 + + ********************************************************************** + Maximum memory requirement [MB]: + + PD construction & multipole pair E 2.4 + AO integral evaluation in the EDs 56.8 + (mu,nu|P) evaluation & trf 2 (aI|P) 74.4 + Evaluate MP2 energy in the EDs 14.8 + Transformation to the LNO basis 15.8 + (mu,nu|P) to Jab transformation 68.2 + Evaluate MP2 energy in the LIS 18.0 + Minimum requirement for LIS CCSD 44.3 + Actually allocated for LIS CCSD 184.7 + Minimum requirement for LIS (T) 74.0 + Actually allocated for LIS (T) 118.8 + + ====================================================================== + ====================================================================== + + + + ====================================================================== + ====================================================================== + + Final local CC results: + + Minimum number of correlated electrons: 26 ( 86.7%) + Maximum number of correlated electrons: 30 (100.0%) + Average number of correlated electrons: 28.4 ( 94.7%) + Minimum number of correlated orbitals: 65 ( 60.2%) + Maximum number of correlated orbitals: 93 ( 86.1%) + Average number of correlated orbitals: 77.8 ( 72.0%) + + CPU time for integral calculations [min]: 0.019 + Wall time for integral calculations [min]: 0.017 + + CPU time for SCF calculation [min]: 0.017 + Wall time for SCF calculation [min]: 0.012 + + CPU time for orbital localization [min]: 0.001 + Wall time for orbital localization [min]: 0.001 + + CPU time for integral transformations [min]: 0.312 + Wall time for integral transformations [min]: 0.081 + + Reference energy [au]: -230.535872383138 + + LMP2 correlation energy [au]: -0.778813273881 + Total LMP2 energy [au]: -231.314685657019 + + Total MP2 correction for dropped NAFs [au]: -0.000180122873 + Total MP2 correction [au]: -0.001811924872 + + CPU time for CCSD calculations [min]: 2.055 + Total CPU time for CCSD [min]: 2.403 + Wall time for CCSD calculations [min]: 0.300 + Total wall time for CCSD [min]: 0.411 + + CCSD correlation energy [au]: -0.818864181243 + Total CCSD energy [au]: -231.354736564381 + CCSD correlation energy + 0.5 MP2 corrections [au]: -0.819770143679 + Total LNO-CCSD energy with MP2 corrections [au]: -231.355642526817 + + CPU time for (T) corrections [min]: 1.271 + Total CPU time for CCSD(T) [min]: 3.674 + Wall time for (T) corrections [min]: 0.139 + Total wall time for CCSD(T) [min]: 0.550 + + Total (T) correlation energy contribution [au]: -0.034628471376 + Total (T) correlation energy+0.5 MP2 correction [au]: -0.035534433812 + CCSD(T) correlation energy [au]: -0.853492652619 + Total CCSD(T) energy [au]: -231.389365035757 + CCSD(T) correlation energy + MP2 corrections [au]: -0.855304577491 + Total LNO-CCSD(T) energy with MP2 corrections [au]: -231.391176960628 + + ====================================================================== + ====================================================================== + + ************************ 2023-07-21 08:59:46 ************************* + Normal termination of mrcc. + ********************************************************************** diff --git a/src/Utils/Tests/Resources/MRCC/dft.out b/src/Utils/Tests/Resources/MRCC/dft.out new file mode 100644 index 0000000..62b5d4f --- /dev/null +++ b/src/Utils/Tests/Resources/MRCC/dft.out @@ -0,0 +1,735 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: March 18, 2022 + + ************************ 2023-07-20 17:45:16 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +mem=1024mb +mult=1 +charge=0 +calc=pbe-d3 +scflshift=0.2 +scftol=7 +scfmaxit=100 +basis=def2-svp +geom=xyz +12 + +C 1.39111 -0 -0 +C 0.695557 -1.20474 -0 +C -0.695557 -1.20474 -0 +C -1.39111 0 -0 +C -0.695557 1.20474 -0 +C 0.695557 1.20474 -0 +H 1.23554 -2.14001 0 +H -1.23554 -2.14001 0 +H -2.47107 0 0 +H -1.23554 2.14001 0 +H 1.23554 2.14001 0 +H 2.47107 -0 0 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=def2-svp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=scf + ccmaxit=50 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + core=frozen + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=auto + dfbasis_scf_sm=auto + dfintran=ovirt + dft=pbe + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=auto + edisp_embed=off + embed=off + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + freq=off + gamma=1.d0 + gauss=spher + geom=xyz + gopt=off + ghost=none + gtol=7 + grdens=off + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=none + intalg=auto + itol=11 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + boysalg=jacobi + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=100 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1024mb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=1 + nacto=0 + nactv=0 + naf_amp=1.d-2 + naf_cor=off + naf_scf=off + nafalg=albe + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + occ= + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qro=off + qscf=off + qmmm=off + redcost_exc=off + redcost_tddft=off + refdet=none + rest=0 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.7d0 + scfdamp_mode=1 + scfdamp_end=3 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.7d0 + scfdamp_minfact=0.7d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=100 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=7 + scfext=10 + scfguessdens= + scfiguess=sad + scfloc=off + scflshift=0.2 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=100 + scftype= + scftol=7 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm= + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=off + uncontract=off + unit=angs + usedisk=2 + verbosity=2 + wpairtol=0.100000000E-05 + + ************************ 2023-07-20 17:45:16 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Number of atoms: 12 + Charge: 0 + Number of electrons: 42 + Number of core electrons: 12 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 2.62881691 0.00000000 0.00000000 12.000000 6 + 2 C 1.31441223 -2.27662865 0.00000000 12.000000 6 + 3 C -1.31441223 -2.27662865 0.00000000 12.000000 6 + 4 C -2.62881691 0.00000000 0.00000000 12.000000 6 + 5 C -1.31441223 2.27662865 0.00000000 12.000000 6 + 6 C 1.31441223 2.27662865 0.00000000 12.000000 6 + 7 H 2.33483222 -4.04403281 0.00000000 1.007825 1 + 8 H -2.33483222 -4.04403281 0.00000000 1.007825 1 + 9 H -4.66964554 0.00000000 0.00000000 1.007825 1 + 10 H -2.33483222 4.04403281 0.00000000 1.007825 1 + 11 H 2.33483222 4.04403281 0.00000000 1.007825 1 + 12 H 4.66964554 0.00000000 0.00000000 1.007825 1 + + This molecule is an asymmetric top. + This molecule is planar. + + Rotational constants [cm-1]: + 0.191283953231 0.191283474894 0.095641857031 + + Point group: D2h + Computational point group: D2h + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 2.62881691 0.00000000 + 2 C -2.27662865 1.31441223 0.00000000 + 3 C -2.27662865 -1.31441223 0.00000000 + 4 C 0.00000000 -2.62881691 0.00000000 + 5 C 2.27662865 -1.31441223 0.00000000 + 6 C 2.27662865 1.31441223 0.00000000 + 7 H -4.04403281 2.33483222 0.00000000 + 8 H -4.04403281 -2.33483222 0.00000000 + 9 H 0.00000000 -4.66964554 0.00000000 + 10 H 4.04403281 -2.33483222 0.00000000 + 11 H 4.04403281 2.33483222 0.00000000 + 12 H 0.00000000 4.66964554 0.00000000 + + Nuclear repulsion energy [au]: 204.069354270801 + +Warning: for H atoms in the case of dfbasis_scf=auto the AO basis is set as dfbasis_scf instead of def2-qzvp(pd)-ri-jk because the AO basis is larger. Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired. + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Initializing the SAD routines for the initial guess... + Checking the files required for the initial guess... + Density files have not been found for the initial guess. + Generating SCFDENSITIES.C.def2-svp.0 + Generating SCFDENSITIES.H.def2-svp.0 + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Character table for point group D2h: + + E C2z C2y C2x i Qxy Qxz Qyz + Ag 1 1 1 1 1 1 1 1 + B1g 1 1 -1 -1 1 1 -1 -1 + B2g 1 -1 1 -1 1 -1 1 -1 + B3g 1 -1 -1 1 1 -1 -1 1 + Au 1 1 1 1 -1 -1 -1 -1 + B1u 1 1 -1 -1 -1 -1 1 1 + B2u 1 -1 1 -1 -1 1 -1 1 + B3u 1 -1 -1 1 -1 1 1 -1 + + Number of basis functions per irrep: + Ag 24 + B1g 18 + B2g 6 + B3g 9 + Au 6 + B1u 9 + B2u 24 + B3u 18 + + + Density functional: PBE exchange-correlation functional (PBE) + Constructing integration grid for DFT... + Angular integration grid: adaptive 590-point Lebedev quadrature + Radial integration grid: Log3 quadrature + Total number of grid points: 90422 + CPU time [min]: 0.324 Wall time [min]: 0.082 + + Calculation of overlap integrals... + CPU time [min]: 0.324 Wall time [min]: 0.082 + + Calculation of the square root of the overlap matrix... + Minimum eigenvalue of the overlap matrix: 0.308292E-03 + CPU time [min]: 0.324 Wall time [min]: 0.082 + + Calculation of kinetic energy integrals... + CPU time [min]: 0.324 Wall time [min]: 0.082 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.324 Wall time [min]: 0.082 + + Calculation of prescreening integrals... + CPU time [min]: 0.324 Wall time [min]: 0.082 + + Calculation of two-center Coulomb integrals... + 1% done. + 12% done. + 23% done. + 34% done. + 47% done. + 58% done. + 69% done. + 80% done. + 91% done. + 100% done. + CPU time [min]: 0.325 Wall time [min]: 0.083 + + Calculation of inverse square root of the two-center integral matrix... + CPU time [min]: 0.330 Wall time [min]: 0.084 + + Calculation of three-center Coulomb integrals... + 1% done. + 14% done. + 27% done. + 38% done. + 54% done. + 68% done. + 79% done. + 91% done. + 100% done. + CPU time [min]: 0.340 Wall time [min]: 0.085 + + ************************ 2023-07-20 17:45:21 ************************* + Executing scf... + + Allocation of 1024.0 Mbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.002 Wall time [min]: 0.003 + + Constructing Fock-matrix... + CPU time [min]: 0.003 Wall time [min]: 0.003 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.471851807796 + CPU time [min]: 0.059 Wall time [min]: 0.015 + + RMS of [F,P]: 0.03218855232934 + RMS of difference density: 0.01756557298536 + Gap [au]: 0.18861834 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 1 IS -231.4008829247491121 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.059 Wall time [min]: 0.015 + + Constructing Fock-matrix... + CPU time [min]: 0.060 Wall time [min]: 0.016 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.429141141512 + CPU time [min]: 0.116 Wall time [min]: 0.027 + + RMS of [F,P]: 0.02162718407496 + RMS of difference density: 0.01347164306199 + Gap [au]: 0.18887163 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 2 IS -231.6029020394480540 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.116 Wall time [min]: 0.027 + + Constructing Fock-matrix... + CPU time [min]: 0.116 Wall time [min]: 0.028 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.425909379081 + CPU time [min]: 0.172 Wall time [min]: 0.040 + + RMS of [F,P]: 0.01559106127467 + RMS of difference density: 0.01183627700744 + Gap [au]: 0.19324635 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 3 IS -231.6790178712586794 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.173 Wall time [min]: 0.040 + + Constructing Fock-matrix... + CPU time [min]: 0.173 Wall time [min]: 0.040 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.442851783152 + CPU time [min]: 0.229 Wall time [min]: 0.052 + + RMS of [F,P]: 0.01161197464992 + RMS of difference density: 0.03336859164969 + Gap [au]: 0.19210721 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 4 IS -231.7181238276425574 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.229 Wall time [min]: 0.052 + + Constructing Fock-matrix... + CPU time [min]: 0.230 Wall time [min]: 0.053 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.435864686099 + CPU time [min]: 0.286 Wall time [min]: 0.064 + + RMS of [F,P]: 0.00170712708794 + RMS of difference density: 0.00310580208150 + Gap [au]: 0.19322704 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 5 IS -231.7692614817441381 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.286 Wall time [min]: 0.065 + + Constructing Fock-matrix... + CPU time [min]: 0.287 Wall time [min]: 0.065 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.453163034572 + CPU time [min]: 0.343 Wall time [min]: 0.077 + + RMS of [F,P]: 0.00039858967996 + RMS of difference density: 0.00065387728335 + Gap [au]: 0.19329426 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 6 IS -231.7710660561718896 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.343 Wall time [min]: 0.077 + + Constructing Fock-matrix... + CPU time [min]: 0.343 Wall time [min]: 0.078 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.449048429702 + CPU time [min]: 0.399 Wall time [min]: 0.089 + + RMS of [F,P]: 0.00010085759313 + RMS of difference density: 0.00017335175080 + Gap [au]: 0.19324487 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 7 IS -231.7711567809042208 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.399 Wall time [min]: 0.089 + + Constructing Fock-matrix... + CPU time [min]: 0.400 Wall time [min]: 0.090 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.448790966091 + CPU time [min]: 0.456 Wall time [min]: 0.102 + + RMS of [F,P]: 0.00002587025441 + RMS of difference density: 0.00004241421156 + Gap [au]: 0.19324114 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 8 IS -231.7711616056635648 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.456 Wall time [min]: 0.102 + + Constructing Fock-matrix... + CPU time [min]: 0.456 Wall time [min]: 0.102 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.448527483184 + CPU time [min]: 0.512 Wall time [min]: 0.114 + + RMS of [F,P]: 0.00000504227944 + RMS of difference density: 0.00001581032589 + Gap [au]: 0.19324158 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 9 IS -231.7711619179275431 [AU] + ====================================================================== + ITERATION STEP 10 + CPU time [min]: 0.512 Wall time [min]: 0.114 + + Constructing Fock-matrix... + CPU time [min]: 0.513 Wall time [min]: 0.115 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.448460811198 + CPU time [min]: 0.568 Wall time [min]: 0.126 + + RMS of [F,P]: 0.00000016763890 + RMS of difference density: 0.00000027030082 + Gap [au]: 0.19324159 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 10 IS -231.7711619338917899 [AU] + ====================================================================== + ITERATION STEP 11 + CPU time [min]: 0.568 Wall time [min]: 0.126 + + Constructing Fock-matrix... + CPU time [min]: 0.569 Wall time [min]: 0.127 + + Calculating the exchange-correlation matrix... + Exchange-correlation energy [au]: -34.448465453434 + CPU time [min]: 0.624 Wall time [min]: 0.138 + + RMS of [F,P]: 0.00000000978079 + RMS of difference density: 0.00000002195514 + Gap [au]: 0.19324156 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***KOHN-SHAM ENERGY IN STEP 11 IS -231.7711619339011122 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + Ag B1g B2g B3g Au B1u B2u B3u + FINAL ALPHA OCC: 6 3 1 1 0 1 5 4 + FINAL BETA OCC: 6 3 1 1 0 1 5 4 + + ***FINAL KOHN-SHAM ENERGY: -231.7711619339011122 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2023-07-20 17:45:29 ************************* + Executing dftd3 COORD.xyz -func pbe -bj | tee dftd3junk ... + + _________________________________ + + | DFTD3 V3.1 Rev 1 | + | S.Grimme, University Bonn | + | October 2015 | + | see dftd3 -h for options | + _________________________________ + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys. 132 (2010), 154104 + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + For DFT-D3M or DFT-D3M(BJ) the reference is + D.G.A. Smith, L.A. Burns, K. Patkowski, and + C.D. Sherrill, J. Phys. Chem. Lett. 7 (2016) 2197-2203 + + files read : + COORD.xyz +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + 5 C6 for element 6 +Z= 6 CN= 0.000 C6(AA)= 49.11 +Z= 6 CN= 0.987 C6(AA)= 43.25 +Z= 6 CN= 1.998 C6(AA)= 29.36 +Z= 6 CN= 2.999 C6(AA)= 25.78 +Z= 6 CN= 3.984 C6(AA)= 18.21 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 2.62882 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 2 -2.27663 1.31441 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 3 -2.27663 -1.31441 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 4 0.00000 -2.62882 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 5 2.27663 -1.31441 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 6 2.27663 1.31441 0.00000 c 0.610 3.137 25.3 732.3 25943.7 + 7 -4.04403 2.33483 0.00000 h 0.395 1.004 3.1 37.3 552.9 + 8 -4.04403 -2.33483 0.00000 h 0.395 1.004 3.1 37.3 552.9 + 9 0.00000 -4.66965 0.00000 h 0.395 1.004 3.1 37.3 552.9 + 10 4.04403 -2.33483 0.00000 h 0.395 1.004 3.1 37.3 552.9 + 11 4.04403 2.33483 0.00000 h 0.395 1.004 3.1 37.3 552.9 + 12 0.00000 4.66965 0.00000 h 0.395 1.004 3.1 37.3 552.9 + +molecular C6(AA) [au] = 1658.46 + + DFT-D V3(BJ) + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7875 + a1 : 0.4289 + a2 : 4.4407 + k1-k3 : 16.0000 1.3333 -4.0000 + Cutoff : 94.8683 a.u. + CN-Cutoff: 40.0000 a.u. + + Edisp /kcal,au: -6.8931 -0.01098479 + + E6 /kcal : -4.7959 + E8 /kcal : -2.0972 + % E8 : 30.42 + normal termination of dftd3 + + ********************************************************************** + Dispersion correction [au]: -0.010984790000 + PBE-D3 energy [au]: -231.782146723901 + + ************************ 2023-07-20 17:45:29 ************************* + Normal termination of mrcc. + ********************************************************************** diff --git a/src/Utils/Tests/Resources/MRCC/hf.out b/src/Utils/Tests/Resources/MRCC/hf.out new file mode 100644 index 0000000..014aad0 --- /dev/null +++ b/src/Utils/Tests/Resources/MRCC/hf.out @@ -0,0 +1,515 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: March 18, 2022 + + ************************ 2023-07-21 08:57:42 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +mem=1024mb +mult=1 +charge=0 +calc=hf +scflshift=0.2 +scftol=7 +scfmaxit=100 +basis=def2-svp +geom=xyz +12 + +C 1.39111 -0 -0 +C 0.695557 -1.20474 -0 +C -0.695557 -1.20474 -0 +C -1.39111 0 -0 +C -0.695557 1.20474 -0 +C 0.695557 1.20474 -0 +H 1.23554 -2.14001 0 +H -1.23554 -2.14001 0 +H -2.47107 0 0 +H -1.23554 2.14001 0 +H 1.23554 2.14001 0 +H 2.47107 -0 0 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=def2-svp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=scf + ccmaxit=50 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + core=frozen + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + freq=off + gamma=1.d0 + gauss=spher + geom=xyz + gopt=off + ghost=none + gtol=7 + grdens=off + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=none + intalg=auto + itol=11 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + boysalg=jacobi + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=100 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1024mb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=1 + nacto=0 + nactv=0 + naf_amp=1.d-2 + naf_cor=off + naf_scf=off + nafalg=albe + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + occ= + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qro=off + qscf=off + qmmm=off + redcost_exc=off + redcost_tddft=off + refdet=none + rest=0 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=100 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=100 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=7 + scfext=10 + scfguessdens= + scfiguess=sad + scfloc=off + scflshift=0.2 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=100 + scftype= + scftol=7 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm= + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=off + uncontract=off + unit=angs + usedisk=2 + verbosity=2 + wpairtol=0.100000000E-05 + + ************************ 2023-07-21 08:57:42 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Number of atoms: 12 + Charge: 0 + Number of electrons: 42 + Number of core electrons: 12 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 2.62881691 0.00000000 0.00000000 12.000000 6 + 2 C 1.31441223 -2.27662865 0.00000000 12.000000 6 + 3 C -1.31441223 -2.27662865 0.00000000 12.000000 6 + 4 C -2.62881691 0.00000000 0.00000000 12.000000 6 + 5 C -1.31441223 2.27662865 0.00000000 12.000000 6 + 6 C 1.31441223 2.27662865 0.00000000 12.000000 6 + 7 H 2.33483222 -4.04403281 0.00000000 1.007825 1 + 8 H -2.33483222 -4.04403281 0.00000000 1.007825 1 + 9 H -4.66964554 0.00000000 0.00000000 1.007825 1 + 10 H -2.33483222 4.04403281 0.00000000 1.007825 1 + 11 H 2.33483222 4.04403281 0.00000000 1.007825 1 + 12 H 4.66964554 0.00000000 0.00000000 1.007825 1 + + This molecule is an asymmetric top. + This molecule is planar. + + Rotational constants [cm-1]: + 0.191283953231 0.191283474894 0.095641857031 + + Point group: D2h + Computational point group: D2h + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 2.62881691 0.00000000 + 2 C -2.27662865 1.31441223 0.00000000 + 3 C -2.27662865 -1.31441223 0.00000000 + 4 C 0.00000000 -2.62881691 0.00000000 + 5 C 2.27662865 -1.31441223 0.00000000 + 6 C 2.27662865 1.31441223 0.00000000 + 7 H -4.04403281 2.33483222 0.00000000 + 8 H -4.04403281 -2.33483222 0.00000000 + 9 H 0.00000000 -4.66964554 0.00000000 + 10 H 4.04403281 -2.33483222 0.00000000 + 11 H 4.04403281 2.33483222 0.00000000 + 12 H 0.00000000 4.66964554 0.00000000 + + Nuclear repulsion energy [au]: 204.069354270801 + + + Basis set information: + + Maximum angular momentum: d + Maximum number of contracted Gaussians: 3 + Maximum number of primitive Gaussians: 7 + Spherical harmonic GTOs are used. + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Initializing the SAD routines for the initial guess... + Checking the files required for the initial guess... + Density files have not been found for the initial guess. + Generating SCFDENSITIES.C.def2-svp.0 + Generating SCFDENSITIES.H.def2-svp.0 + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Character table for point group D2h: + + E C2z C2y C2x i Qxy Qxz Qyz + Ag 1 1 1 1 1 1 1 1 + B1g 1 1 -1 -1 1 1 -1 -1 + B2g 1 -1 1 -1 1 -1 1 -1 + B3g 1 -1 -1 1 1 -1 -1 1 + Au 1 1 1 1 -1 -1 -1 -1 + B1u 1 1 -1 -1 -1 -1 1 1 + B2u 1 -1 1 -1 -1 1 -1 1 + B3u 1 -1 -1 1 -1 1 1 -1 + + Number of basis functions per irrep: + Ag 24 + B1g 18 + B2g 6 + B3g 9 + Au 6 + B1u 9 + B2u 24 + B3u 18 + + + Calculation of overlap integrals... + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Calculation of the square root of the overlap matrix... + Minimum eigenvalue of the overlap matrix: 0.308292E-03 + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Calculation of kinetic energy integrals... + CPU time [min]: 0.002 Wall time [min]: 0.013 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.002 Wall time [min]: 0.013 + + Calculation of prescreening integrals... + CPU time [min]: 0.002 Wall time [min]: 0.014 + + Calculation of two-electron integrals... + 1% done. + 14% done. + 30% done. + 41% done. + 57% done. + 69% done. + 84% done. + 100% done. + CPU time [min]: 0.035 Wall time [min]: 0.046 + + ************************ 2023-07-21 08:57:45 ************************* + Executing scf... + + Allocation of 1024.0 Mbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.002 Wall time [min]: 0.002 + + RMS of [F,P]: 0.03804406447490 + RMS of difference density: 0.04241973372842 + Gap [au]: 0.46550831 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 1 IS -229.9994802469208821 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.004 Wall time [min]: 0.004 + + RMS of [F,P]: 0.00920748959881 + RMS of difference density: 0.00881002740774 + Gap [au]: 0.47928073 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 2 IS -230.5006556001189324 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.006 Wall time [min]: 0.006 + + RMS of [F,P]: 0.00299714967119 + RMS of difference density: 0.00349104192633 + Gap [au]: 0.47293518 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 3 IS -230.5321111631265012 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.008 Wall time [min]: 0.008 + + RMS of [F,P]: 0.00105836351938 + RMS of difference density: 0.00138028005439 + Gap [au]: 0.47277505 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 4 IS -230.5355128061672758 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.010 Wall time [min]: 0.009 + + RMS of [F,P]: 0.00009036099530 + RMS of difference density: 0.00015070676881 + Gap [au]: 0.47250329 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 5 IS -230.5359830522136235 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.012 Wall time [min]: 0.011 + + RMS of [F,P]: 0.00001123454256 + RMS of difference density: 0.00002278502040 + Gap [au]: 0.47249494 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 6 IS -230.5359880070160443 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.013 Wall time [min]: 0.013 + + RMS of [F,P]: 0.00000175213924 + RMS of difference density: 0.00000635519918 + Gap [au]: 0.47249299 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 7 IS -230.5359880647374666 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.015 Wall time [min]: 0.014 + + RMS of [F,P]: 0.00000021404041 + RMS of difference density: 0.00000083257726 + Gap [au]: 0.47249270 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 8 IS -230.5359880663965555 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.017 Wall time [min]: 0.016 + + RMS of [F,P]: 0.00000002800144 + RMS of difference density: 0.00000006721006 + Gap [au]: 0.47249276 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 9 IS -230.5359880664254888 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + Ag B1g B2g B3g Au B1u B2u B3u + FINAL ALPHA OCC: 6 3 1 1 0 1 5 4 + FINAL BETA OCC: 6 3 1 1 0 1 5 4 + + ***FINAL HARTREE-FOCK ENERGY: -230.5359880664254888 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2023-07-21 08:57:46 ************************* + Normal termination of mrcc. + ********************************************************************** diff --git a/src/Utils/Tests/Resources/MRCC/mp2.out b/src/Utils/Tests/Resources/MRCC/mp2.out new file mode 100644 index 0000000..0fc975f --- /dev/null +++ b/src/Utils/Tests/Resources/MRCC/mp2.out @@ -0,0 +1,763 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: March 18, 2022 + + ************************ 2023-07-21 08:57:07 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +mem=1024mb +mult=1 +charge=0 +calc=lno-mp2 +lcorthr=normal +core=frozen +ccsalg=dfdirect +ccprog=ccsd +scflshift=0.2 +scftol=7 +scfmaxit=100 +basis=def2-svp +geom=xyz +12 + +C 1.39111 -0 -0 +C 0.695557 -1.20474 -0 +C -0.695557 -1.20474 -0 +C -1.39111 0 -0 +C -0.695557 1.20474 -0 +C 0.695557 1.20474 -0 +H 1.23554 -2.14001 0 +H -1.23554 -2.14001 0 +H -2.47107 0 0 +H -1.23554 2.14001 0 +H 1.23554 2.14001 0 +H 2.47107 -0 0 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=def2-svp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=mp2 + ccmaxit=50 + ccprog=ccsd + ccsdalg=dfdirect + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=0 + cialg=auto + ciguess=off + cmpgrp=auto + comprest=off + core=frozen + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=auto + dfbasis_scf=auto + dfbasis_scf_sm=auto + dfintran=drpa + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + freq=off + gamma=1.d0 + gauss=spher + geom=xyz + gopt=off + ghost=none + gtol=7 + grdens=off + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=none + intalg=auto + itol=11 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + lmp2dens=on + lnoepso=0.d0 + lnoepsv=5e-5 + boysalg=jacobi + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=100 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1024mb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=1 + nacto=0 + nactv=0 + naf_amp=1.d-2 + naf_cor=off + naf_scf=off + nafalg=albe + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + occ= + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qro=off + qscf=off + qmmm=off + redcost_exc=off + redcost_tddft=off + refdet=none + rest=0 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=100 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=100 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=8 + scfext=10 + scfguessdens= + scfiguess=sad + scfloc=off + scflshift=0.2 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=100 + scftype= + scftol=7 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm= + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=off + uncontract=off + unit=angs + usedisk=2 + verbosity=2 + wpairtol=0.100000000E-05 + + ************************ 2023-07-21 08:57:08 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Number of atoms: 12 + Charge: 0 + Number of electrons: 42 + Number of core electrons: 12 + Spin multiplicity: 1 + + Cartesian coordinates [bohr] Atomic mass [AMU] Z + 1 C 2.62881691 0.00000000 0.00000000 12.000000 6 + 2 C 1.31441223 -2.27662865 0.00000000 12.000000 6 + 3 C -1.31441223 -2.27662865 0.00000000 12.000000 6 + 4 C -2.62881691 0.00000000 0.00000000 12.000000 6 + 5 C -1.31441223 2.27662865 0.00000000 12.000000 6 + 6 C 1.31441223 2.27662865 0.00000000 12.000000 6 + 7 H 2.33483222 -4.04403281 0.00000000 1.007825 1 + 8 H -2.33483222 -4.04403281 0.00000000 1.007825 1 + 9 H -4.66964554 0.00000000 0.00000000 1.007825 1 + 10 H -2.33483222 4.04403281 0.00000000 1.007825 1 + 11 H 2.33483222 4.04403281 0.00000000 1.007825 1 + 12 H 4.66964554 0.00000000 0.00000000 1.007825 1 + + This molecule is an asymmetric top. + This molecule is planar. + + Rotational constants [cm-1]: + 0.191283953231 0.191283474894 0.095641857031 + + Point group: D2h + Computational point group: D2h + + Cartesian coordinates in standard orientation [bohr] + 1 C 0.00000000 2.62881691 0.00000000 + 2 C -2.27662865 1.31441223 0.00000000 + 3 C -2.27662865 -1.31441223 0.00000000 + 4 C 0.00000000 -2.62881691 0.00000000 + 5 C 2.27662865 -1.31441223 0.00000000 + 6 C 2.27662865 1.31441223 0.00000000 + 7 H -4.04403281 2.33483222 0.00000000 + 8 H -4.04403281 -2.33483222 0.00000000 + 9 H 0.00000000 -4.66964554 0.00000000 + 10 H 4.04403281 -2.33483222 0.00000000 + 11 H 4.04403281 2.33483222 0.00000000 + 12 H 0.00000000 4.66964554 0.00000000 + + Nuclear repulsion energy [au]: 204.069354270801 + +Warning: for H atoms in the case of dfbasis_scf=auto the AO basis is set as dfbasis_scf instead of def2-qzvp(pd)-ri-jk because the AO basis is larger. Set the dfbasis_scf=def2-qzvp(pd)-ri-jk in MINP if that is desired. + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Initializing the SAD routines for the initial guess... + Checking the files required for the initial guess... + Density files have not been found for the initial guess. + Generating SCFDENSITIES.C.def2-svp.0 + Generating SCFDENSITIES.H.def2-svp.0 + CPU time [min]: 0.002 Wall time [min]: 0.014 + + Character table for point group D2h: + + E C2z C2y C2x i Qxy Qxz Qyz + Ag 1 1 1 1 1 1 1 1 + B1g 1 1 -1 -1 1 1 -1 -1 + B2g 1 -1 1 -1 1 -1 1 -1 + B3g 1 -1 -1 1 1 -1 -1 1 + Au 1 1 1 1 -1 -1 -1 -1 + B1u 1 1 -1 -1 -1 -1 1 1 + B2u 1 -1 1 -1 -1 1 -1 1 + B3u 1 -1 -1 1 -1 1 1 -1 + + Number of basis functions per irrep: + Ag 24 + B1g 18 + B2g 6 + B3g 9 + Au 6 + B1u 9 + B2u 24 + B3u 18 + + + Calculation of overlap integrals... + CPU time [min]: 0.002 Wall time [min]: 0.014 + + Calculation of the square root of the overlap matrix... + Minimum eigenvalue of the overlap matrix: 0.308292E-03 + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of kinetic energy integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + Calculation of nuclear attraction integrals... + CPU time [min]: 0.003 Wall time [min]: 0.014 + + Calculation of prescreening integrals... + CPU time [min]: 0.003 Wall time [min]: 0.015 + + Calculation of two-center Coulomb integrals... + 1% done. + 12% done. + 23% done. + 34% done. + 47% done. + 58% done. + 69% done. + 80% done. + 91% done. + 100% done. + CPU time [min]: 0.003 Wall time [min]: 0.015 + + Calculation of inverse square root of the two-center integral matrix... + CPU time [min]: 0.009 Wall time [min]: 0.016 + + Calculation of three-center Coulomb integrals... + 1% done. + 14% done. + 27% done. + 38% done. + 54% done. + 68% done. + 79% done. + 91% done. + 100% done. + CPU time [min]: 0.019 Wall time [min]: 0.017 + + ************************ 2023-07-21 08:57:09 ************************* + Executing scf... + + Allocation of 1024.0 Mbytes of memory... + ====================================================================== + ITERATION STEP 1 + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + RMS of [F,P]: 0.03804349294156 + RMS of difference density: 0.04242243321397 + Gap [au]: 0.46550911 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 1 IS -229.9993683076503430 [AU] + ====================================================================== + ITERATION STEP 2 + CPU time [min]: 0.004 Wall time [min]: 0.003 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + RMS of [F,P]: 0.00920945353730 + RMS of difference density: 0.00880971259834 + Gap [au]: 0.47928182 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 2 IS -230.5005317732359345 [AU] + ====================================================================== + ITERATION STEP 3 + CPU time [min]: 0.005 Wall time [min]: 0.004 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.007 Wall time [min]: 0.005 + + RMS of [F,P]: 0.00299811566822 + RMS of difference density: 0.00348702092461 + Gap [au]: 0.47293484 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 3 IS -230.5319941035967872 [AU] + ====================================================================== + ITERATION STEP 4 + CPU time [min]: 0.007 Wall time [min]: 0.005 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + RMS of [F,P]: 0.00105868221881 + RMS of difference density: 0.00137973294154 + Gap [au]: 0.47277488 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 4 IS -230.5353969566976389 [AU] + ====================================================================== + ITERATION STEP 5 + CPU time [min]: 0.008 Wall time [min]: 0.006 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.009 Wall time [min]: 0.007 + + RMS of [F,P]: 0.00009037933602 + RMS of difference density: 0.00015089550507 + Gap [au]: 0.47250320 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 5 IS -230.5358673673949852 [AU] + ====================================================================== + ITERATION STEP 6 + CPU time [min]: 0.010 Wall time [min]: 0.007 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + RMS of [F,P]: 0.00001125561026 + RMS of difference density: 0.00002277931562 + Gap [au]: 0.47249479 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 6 IS -230.5358723235227103 [AU] + ====================================================================== + ITERATION STEP 7 + CPU time [min]: 0.011 Wall time [min]: 0.008 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.012 Wall time [min]: 0.009 + + RMS of [F,P]: 0.00000175357445 + RMS of difference density: 0.00000636129407 + Gap [au]: 0.47249283 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 7 IS -230.5358723814474615 [AU] + ====================================================================== + ITERATION STEP 8 + CPU time [min]: 0.013 Wall time [min]: 0.009 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.014 Wall time [min]: 0.010 + + RMS of [F,P]: 0.00000021398017 + RMS of difference density: 0.00000083390097 + Gap [au]: 0.47249254 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 8 IS -230.5358723831084831 [AU] + ====================================================================== + ITERATION STEP 9 + CPU time [min]: 0.014 Wall time [min]: 0.011 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.015 Wall time [min]: 0.011 + + RMS of [F,P]: 0.00000002803540 + RMS of difference density: 0.00000006727079 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 9 IS -230.5358723831373595 [AU] + ====================================================================== + ITERATION STEP 10 + CPU time [min]: 0.015 Wall time [min]: 0.012 + + Constructing Fock-matrix... + Number of integral batches: 1 + Occupied indices per batch: 21 + CPU time [min]: 0.017 Wall time [min]: 0.012 + + RMS of [F,P]: 0.00000000337273 + RMS of difference density: 0.00000000434353 + Gap [au]: 0.47249259 + ALPHA OCC: 6 3 1 1 0 1 5 4 + BETA OCC: 6 3 1 1 0 1 5 4 + + ***HARTREE-FOCK ENERGY IN STEP 10 IS -230.5358723831378143 [AU] + ====================================================================== + + SUCCESS... + THE SCF ITERATION HAS CONVERGED! + + Ag B1g B2g B3g Au B1u B2u B3u + FINAL ALPHA OCC: 6 3 1 1 0 1 5 4 + FINAL BETA OCC: 6 3 1 1 0 1 5 4 + + ***FINAL HARTREE-FOCK ENERGY: -230.5358723831378143 [AU] + + RETURNING FROM SCF ALGORITHM + ====================================================================== + + ************************ 2023-07-21 08:57:09 ************************* + Executing integ... + + Allocation of 1024.0 Mbytes of memory... + + + Basis set information: + + Maximum angular momentum: g + Maximum number of contracted Gaussians: 10 + Maximum number of primitive Gaussians: 14 + Spherical harmonic GTOs are used. + + + Conventional basis set: + + 1 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 2 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 3 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 4 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 5 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 6 C def2-svp [ 7s 4p 1d | 3s 2p 1d ] + 7 H def2-svp [ 4s 1p | 2s 1p ] + 8 H def2-svp [ 4s 1p | 2s 1p ] + 9 H def2-svp [ 4s 1p | 2s 1p ] + 10 H def2-svp [ 4s 1p | 2s 1p ] + 11 H def2-svp [ 4s 1p | 2s 1p ] + 12 H def2-svp [ 4s 1p | 2s 1p ] + + Total number of basis functions: 114 + + + Fitting basis set for the SCF calculation: + + 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 6 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] + 7 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 8 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 9 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 10 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 11 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + 12 H def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ] + + Total number of basis functions: 630 + + + Fitting basis set for the correlation calculation: + + 1 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 2 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 3 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 4 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 5 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 6 C def2-svp-ri [ 8s 6p 5d 3f | 6s 5p 4d 1f ] + 7 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 8 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 9 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 10 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 11 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + 12 H def2-svp-ri [ 4s 3p 2d | 3s 2p 1d ] + + Total number of basis functions: 372 + + + Calculation of prescreening integrals... + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Calculation of two-center Coulomb integrals... + 1% done. + 14% done. + 25% done. + 39% done. + 57% done. + 70% done. + 83% done. + 94% done. + 100% done. + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Cholesky decomposition of the inverse of the two-center matrix... + CPU time [min]: 0.002 Wall time [min]: 0.002 + + Calculation of three-center Coulomb integrals... + 1% done. + 14% done. + 27% done. + 38% done. + 54% done. + 68% done. + 79% done. + 91% done. + 100% done. + CPU time [min]: 0.007 Wall time [min]: 0.003 + + ************************ 2023-07-21 08:57:10 ************************* + Executing drpa... + + Three-index integral transformation and DF-MP2 calculation + + Allocation of 1024.0 Mbytes of memory... + Minimal memory requirement for (ai|P) integrals: 3.7 MB + + Calculating (ai|P) integrals... + Number of integral batches: 1 + Occupied indices per batch: 15 + + Transforming integrals of batch 1... + CPU time [min]: 0.038 Wall time [min]: 0.006 + + + + Reference energy [au]: -230.535872383138 + DF-MP2 singlet pair energy [au]: -0.577338278436 + DF-MP2 triplet pair energy [au]: -0.201546969756 + DF-SCS-MP2 correlation energy [au]: -0.759988257375 + DF-SCS-MP2 energy [au]: -231.295860640513 + DF-SOS-MP2 correlation energy [au]: -0.750539761967 + DF-SOS-MP2 energy [au]: -231.286412145105 + DF-MP2 correlation energy [au]: -0.778885248192 + DF-MP2 energy [au]: -231.314757631330 + + ************************ 2023-07-21 08:57:10 ************************* + Normal termination of mrcc. + ********************************************************************** diff --git a/src/Utils/Tests/Resources/orca_moessbauer_test_calc.out b/src/Utils/Tests/Resources/orca_moessbauer_test_calc.out new file mode 100644 index 0000000..7963686 --- /dev/null +++ b/src/Utils/Tests/Resources/orca_moessbauer_test_calc.out @@ -0,0 +1,39627 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.3 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: 3+_optimized.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +with the Becke-Johnson damping scheme (D3BJ) +Cite in your paper: +S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465 +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-TZVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +The basis set includes element-specific modifications. + +Your calculation utilizes the basis: CP(PPP) + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Broken symmetry calculations need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> ! PBE D3BJ def2-TZVP +| 2> ! UHF +| 3> ! SlowConv +| 4> %maxcore 4000 +| 5> %pal +| 6> nprocs 16 +| 7> end +| 8> %output +| 9> print[P_Hirshfeld] 1 +| 10> end +| 11> %SCF +| 12> TolE 1e-07 +| 13> MaxIter 1500 +| 14> Flipspin 0, 1 +| 15> FinalMs 0.5 +| 16> end +| 17> %basis NewGTO 26 "CP(PPP)" end +| 18> end +| 19> # Orca calculation created by SCINE +| 20> *xyzfile 0 20 3+_optimized.xyz +| 21> +| 22> %eprnmr nuclei = all Fe {rho, fgrad} +| 23> end +| 24> +| 25> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + Fe 13.255755 13.559637 5.342603 + Fe 15.379220 12.771329 7.159355 + Fe 14.530677 11.148221 5.104665 + Fe 12.919269 11.519656 7.199263 + K 13.011163 8.209530 6.098387 + S 14.869418 10.583201 7.250401 + S 17.294082 12.892790 8.195724 + S 15.211368 9.365731 3.957614 + S 15.351534 13.233821 4.915585 + S 13.400154 13.635037 7.669120 + S 12.343161 11.506142 5.056322 + S 11.645282 10.109911 8.336791 + S 12.272677 15.531260 5.388831 + C 11.632784 16.255720 3.911863 + C 16.938077 13.639160 10.807326 + C 11.451303 18.356023 5.302481 + C 17.139251 15.487326 9.194156 + C 11.479350 15.579610 2.683771 + C 16.924965 8.934551 4.213150 + C 17.291977 7.868365 5.071093 + C 17.926750 9.598555 3.464174 + C 16.345373 7.206688 6.014777 + C 11.235744 17.616868 4.024133 + C 17.186487 15.966695 7.784235 + C 13.225224 13.872326 2.111800 + C 10.676597 18.261942 2.919686 + H 10.375573 19.306416 3.021831 + C 16.837151 12.177588 11.095008 + C 10.918963 16.265796 1.596677 + H 10.808038 15.732902 0.649790 + C 17.664440 10.800198 2.621401 + C 11.892235 14.166370 2.468630 + C 14.676706 5.521628 6.531582 + H 14.036365 4.700475 6.199308 + C 14.676544 5.890541 7.884653 + C 15.535954 6.921196 8.284064 + H 15.556366 7.227628 9.332719 + C 12.629830 19.109480 5.476792 + C 17.091409 14.101214 9.479379 + C 15.492672 6.166419 5.588544 + C 17.367371 8.594269 7.893232 + H 17.552446 9.387423 7.159059 + H 18.341482 8.124538 8.106829 + H 17.011167 9.056594 8.822029 + C 9.883171 10.319932 8.231958 + C 15.471111 5.734728 4.146310 + H 14.796601 4.880659 4.000672 + H 16.476009 5.447949 3.803208 + H 15.142499 6.559024 3.493035 + C 15.572515 11.562991 11.159817 + C 16.392108 7.567561 7.382211 + C 19.251335 9.145806 3.536896 + H 20.008247 9.668127 2.948638 + C 17.067155 16.390434 10.261786 + H 17.106220 17.460146 10.045915 + C 15.498631 10.185670 11.409346 + H 14.514139 9.710126 11.437502 + C 10.512538 17.594035 1.705451 + H 10.076572 18.107285 0.847220 + C 9.102946 9.272955 7.681685 + C 10.699292 5.854039 5.567522 + C 18.369454 15.858936 7.021546 + C 14.264624 14.957713 2.066989 + H 14.119456 15.603684 1.185555 + H 15.267536 14.520198 2.014230 + H 14.216343 15.604316 2.953504 + C 12.860235 19.736698 6.705259 + H 13.787532 20.300292 6.842963 + C 9.241849 11.456878 8.780076 + C 18.014853 12.068540 3.125253 + C 10.020246 13.780020 8.367405 + C 10.499992 18.284295 6.339584 + C 18.007011 11.413468 11.292110 + C 19.604768 8.061014 4.334208 + H 20.637966 7.712357 4.367761 + C 10.294945 7.010857 4.885684 + H 10.360213 7.040788 3.793706 + C 17.888552 10.047229 11.559035 + H 18.798295 9.459899 11.713890 + C 9.976461 12.670837 9.235113 + C 11.951322 19.643298 7.763460 + C 10.596058 5.847991 6.964355 + H 10.904380 4.957528 7.517634 + C 18.626964 7.442380 5.107836 + H 18.889991 6.615292 5.770634 + C 9.702165 8.103613 6.971822 + C 10.643513 14.957856 8.798445 + H 10.712704 15.803019 8.109168 + C 11.164760 13.943895 10.910497 + H 11.613322 14.001312 11.905742 + C 17.178754 10.667117 1.303866 + C 16.015454 16.493539 7.198303 + C 10.915821 13.146047 2.464188 + C 9.786878 8.130859 5.559967 + C 10.767694 18.927550 7.552719 + H 10.034826 18.854070 8.361376 + C 11.228227 15.057607 10.063766 + C 9.439011 13.694210 6.981057 + H 9.770857 12.778182 6.470834 + H 9.762641 14.549749 6.377761 + H 8.338669 13.669716 6.996950 + C 13.558478 12.563362 1.732839 + H 14.595393 12.335711 1.474058 + C 14.310063 12.358354 10.986530 + H 14.400449 13.111217 10.192389 + H 14.058030 12.905926 11.909501 + H 13.459464 11.709722 10.740836 + C 13.797461 5.195219 8.890720 + H 13.058955 5.886170 9.326848 + H 14.393049 4.796925 9.725542 + H 13.252008 4.357309 8.437120 + C 10.104512 6.951127 7.679128 + C 19.364266 12.054138 11.185351 + H 19.454952 12.926960 11.848442 + H 19.542579 12.417074 10.160639 + H 20.158637 11.339618 11.437768 + C 16.544514 7.939141 11.920699 + H 16.886881 7.717478 12.943617 + H 17.172527 7.346571 11.238054 + H 15.509460 7.582054 11.831848 + C 18.557759 12.235698 4.520738 + H 19.630259 11.985944 4.563800 + H 18.050608 11.574270 5.236029 + H 18.435816 13.268677 4.872182 + C 17.402764 13.082124 0.983978 + C 17.870358 13.189225 2.295780 + H 18.135361 14.171448 2.694282 + C 16.641666 9.412172 11.622034 + C 16.863060 14.575938 11.843841 + H 16.742721 14.218756 12.868908 + C 12.596885 11.553964 1.672008 + C 11.284378 11.863601 2.054654 + H 10.524512 11.077129 2.041244 + C 16.937282 15.943980 11.577397 + H 16.883965 16.663625 12.396032 + C 10.547567 12.751730 10.521036 + C 11.201341 4.651247 4.812206 + H 11.939671 4.931708 4.046424 + H 10.375132 4.143139 4.290628 + H 11.666945 3.918989 5.485377 + C 9.210935 17.531873 6.147098 + H 8.510970 18.101836 5.515069 + H 8.719191 17.334759 7.108555 + H 9.381703 16.570838 5.643862 + C 17.051494 11.811018 0.510952 + H 16.676095 11.705748 -0.510966 + C 14.762977 16.737926 7.996711 + H 14.652652 16.023615 8.820691 + H 13.871980 16.677224 7.357631 + H 14.774664 17.747651 8.439202 + C 13.629406 19.253155 4.359474 + H 13.762532 18.310534 3.809677 + H 14.605566 19.575511 4.745064 + H 13.294290 19.998483 3.620154 + C 10.494300 11.578291 11.460471 + H 9.459462 11.242199 11.625694 + H 10.935461 11.832038 12.433131 + H 11.045853 10.719066 11.044646 + C 19.650991 15.363307 7.636389 + H 19.612143 14.273120 7.794514 + H 19.834666 15.824331 8.617642 + H 20.506858 15.580859 6.983418 + C 9.344129 9.341059 4.782093 + H 9.835386 10.254287 5.146705 + H 8.260528 9.503477 4.883119 + H 9.581373 9.229372 3.715937 + C 16.027140 16.819932 5.836709 + H 15.100970 17.176572 5.383559 + C 10.017379 6.910335 9.179175 + H 10.301519 5.924165 9.568108 + H 8.999398 7.141929 9.524674 + H 10.679554 7.668368 9.626536 + C 18.342529 16.223975 5.672122 + H 19.263582 16.143169 5.087288 + C 7.841227 11.486366 8.831343 + H 7.360192 12.365534 9.264416 + C 7.705792 9.343855 7.749452 + H 7.118869 8.526134 7.325633 + C 9.507366 13.429780 2.908901 + H 9.017909 14.176613 2.266160 + H 9.499774 13.840448 3.929851 + H 8.902305 12.513812 2.902550 + C 11.939286 16.312579 10.492953 + H 11.909092 17.073680 9.701122 + H 12.996448 16.106956 10.722215 + H 11.487506 16.740448 11.401277 + C 12.257447 20.259890 9.102315 + H 12.862612 19.574039 9.718667 + H 11.339074 20.479009 9.663924 + H 12.828988 21.192599 8.995756 + C 16.826352 9.313166 0.750430 + H 16.479128 9.390367 -0.288366 + H 16.033143 8.840880 1.350627 + H 17.692289 8.633774 0.774862 + C 7.071333 10.434625 8.340081 + H 5.982273 10.472860 8.399846 + C 17.174426 16.682925 5.052904 + C 17.299423 14.290160 0.091031 + H 17.363234 15.222535 0.668253 + H 16.351406 14.299054 -0.466723 + H 18.113655 14.302459 -0.651521 + C 12.956481 10.157674 1.250291 + H 13.066761 9.501492 2.129364 + H 13.915721 10.136154 0.718054 + H 12.181298 9.722147 0.602285 + C 17.150931 17.000761 3.581926 + H 16.845085 16.118394 2.997808 + H 18.142331 17.308079 3.220933 + H 16.433673 17.801714 3.353205 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 Fe 26.0000 0 55.850 25.049746 25.624000 10.096056 + 1 Fe 26.0000 0 55.850 29.062513 24.134313 13.529220 + 2 Fe 26.0000 0 55.850 27.458999 21.067084 9.646420 + 3 Fe 26.0000 0 55.850 24.413881 21.768995 13.604636 + 4 K 19.0000 0 39.100 24.587535 15.513763 11.524281 + 5 S 16.0000 0 32.060 28.099127 19.999351 13.701272 + 6 S 16.0000 0 32.060 32.681079 24.363843 15.487674 + 7 S 16.0000 0 32.060 28.745320 17.698667 7.478807 + 8 S 16.0000 0 32.060 29.010195 25.008297 9.289110 + 9 S 16.0000 0 32.060 25.322621 25.766485 14.492536 + 10 S 16.0000 0 32.060 23.325194 21.743457 9.555063 + 11 S 16.0000 0 32.060 22.006394 19.104962 15.754252 + 12 S 16.0000 0 32.060 23.191998 29.349827 10.183414 + 13 C 6.0000 0 12.011 21.982777 30.718858 7.392349 + 14 C 6.0000 0 12.011 32.008326 25.774277 20.422887 + 15 C 6.0000 0 12.011 21.639827 34.687857 10.020237 + 16 C 6.0000 0 12.011 32.388491 29.266804 17.374437 + 17 C 6.0000 0 12.011 21.692827 29.441195 5.071592 + 18 C 6.0000 0 12.011 31.983549 16.883855 7.961700 + 19 C 6.0000 0 12.011 32.677101 14.869055 9.582978 + 20 C 6.0000 0 12.011 33.876648 18.138640 6.546341 + 21 C 6.0000 0 12.011 30.888279 13.618666 11.366281 + 22 C 6.0000 0 12.011 21.232478 33.291057 7.604509 + 23 C 6.0000 0 12.011 32.477754 30.172681 14.710073 + 24 C 6.0000 0 12.011 24.992051 26.214897 3.990724 + 25 C 6.0000 0 12.011 20.175845 34.510070 5.517407 + 26 H 1.0000 0 1.008 19.606991 36.483839 5.710433 + 27 C 6.0000 0 12.011 31.817603 23.012305 20.966527 + 28 C 6.0000 0 12.011 20.633850 30.737900 3.017283 + 29 H 1.0000 0 1.008 20.424233 29.730876 1.227924 + 30 C 6.0000 0 12.011 33.380954 20.409417 4.953730 + 31 C 6.0000 0 12.011 22.473067 26.770559 4.665034 + 32 C 6.0000 0 12.011 27.734955 10.434364 12.342901 + 33 H 1.0000 0 1.008 26.524886 8.882610 11.714995 + 34 C 6.0000 0 12.011 27.734650 11.131509 14.899834 + 35 C 6.0000 0 12.011 29.358698 13.079165 15.654612 + 36 H 1.0000 0 1.008 29.397272 13.658237 17.636283 + 37 C 6.0000 0 12.011 23.866920 36.111684 10.349636 + 38 C 6.0000 0 12.011 32.298082 26.647432 17.913430 + 39 C 6.0000 0 12.011 29.276908 11.652842 10.560818 + 40 C 6.0000 0 12.011 32.819575 16.240814 14.916047 + 41 H 1.0000 0 1.008 33.169315 17.739659 13.528660 + 42 H 1.0000 0 1.008 34.660378 15.353152 15.319686 + 43 H 1.0000 0 1.008 32.146447 17.114483 16.671220 + 44 C 6.0000 0 12.011 18.676487 19.501846 15.556147 + 45 C 6.0000 0 12.011 29.236162 10.837065 7.835391 + 46 H 1.0000 0 1.008 27.961524 9.223109 7.560175 + 47 H 1.0000 0 1.008 31.135144 10.295132 7.187021 + 48 H 1.0000 0 1.008 28.615177 12.394759 6.600880 + 49 C 6.0000 0 12.011 29.427788 21.850887 21.088997 + 50 C 6.0000 0 12.011 30.976594 14.300618 13.950358 + 51 C 6.0000 0 12.011 36.379752 17.283068 6.683765 + 52 H 1.0000 0 1.008 37.810107 18.270112 5.572119 + 53 C 6.0000 0 12.011 32.252248 30.973432 19.391966 + 54 H 1.0000 0 1.008 32.326071 32.994894 18.984028 + 55 C 6.0000 0 12.011 29.288169 19.248126 21.560538 + 56 H 1.0000 0 1.008 27.427747 18.349480 21.613746 + 57 C 6.0000 0 12.011 19.865819 33.247908 3.222835 + 58 H 1.0000 0 1.008 19.041961 34.217811 1.601014 + 59 C 6.0000 0 12.011 17.202074 17.523346 14.516280 + 60 C 6.0000 0 12.011 20.218732 11.062531 10.521092 + 61 C 6.0000 0 12.011 34.713237 29.969046 13.268800 + 62 C 6.0000 0 12.011 26.956233 28.265981 3.906044 + 63 H 1.0000 0 1.008 26.681905 29.486690 2.240375 + 64 H 1.0000 0 1.008 28.851463 27.439198 3.806343 + 65 H 1.0000 0 1.008 26.864994 29.487884 5.581314 + 66 C 6.0000 0 12.011 24.302322 37.296953 12.671103 + 67 H 1.0000 0 1.008 26.054660 38.361993 12.931326 + 68 C 6.0000 0 12.011 17.464563 21.650361 16.591938 + 69 C 6.0000 0 12.011 34.043138 22.806235 5.905873 + 70 C 6.0000 0 12.011 18.935520 26.040464 15.812105 + 71 C 6.0000 0 12.011 19.842110 34.552309 11.980077 + 72 C 6.0000 0 12.011 34.028320 21.568328 21.338995 + 73 C 6.0000 0 12.011 37.047643 15.233110 8.190467 + 74 H 1.0000 0 1.008 39.000103 14.574242 8.253872 + 75 C 6.0000 0 12.011 19.454627 13.248600 9.232604 + 76 H 1.0000 0 1.008 19.577966 13.305161 7.169065 + 77 C 6.0000 0 12.011 33.804464 18.986511 21.843411 + 78 H 1.0000 0 1.008 35.523629 17.876618 22.136045 + 79 C 6.0000 0 12.011 18.852779 23.944412 17.451834 + 80 C 6.0000 0 12.011 22.584725 37.120454 14.670814 + 81 C 6.0000 0 12.011 20.023649 11.051102 13.160723 + 82 H 1.0000 0 1.008 20.606292 9.368370 14.206269 + 83 C 6.0000 0 12.011 35.199862 14.064060 9.652412 + 84 H 1.0000 0 1.008 35.696910 12.501090 10.904918 + 85 C 6.0000 0 12.011 18.334435 15.313610 13.174835 + 86 C 6.0000 0 12.011 20.113324 28.266251 16.626651 + 87 H 1.0000 0 1.008 20.244076 29.863377 15.324107 + 88 C 6.0000 0 12.011 21.098339 26.350142 20.617851 + 89 H 1.0000 0 1.008 21.945998 26.458646 22.498591 + 90 C 6.0000 0 12.011 32.463141 20.157929 2.463950 + 91 C 6.0000 0 12.011 30.264823 31.168271 13.602821 + 92 C 6.0000 0 12.011 20.627912 24.842428 4.656640 + 93 C 6.0000 0 12.011 18.494520 15.365096 10.506815 + 94 C 6.0000 0 12.011 20.347992 35.767885 14.272571 + 95 H 1.0000 0 1.008 18.963073 35.629029 15.800711 + 96 C 6.0000 0 12.011 21.218274 28.454754 19.017761 + 97 C 6.0000 0 12.011 17.837147 25.878307 13.192286 + 98 H 1.0000 0 1.008 18.464245 24.147264 12.228104 + 99 H 1.0000 0 1.008 18.448718 27.495041 12.052221 + 100 H 1.0000 0 1.008 15.757801 25.832020 13.222320 + 101 C 6.0000 0 12.011 25.621810 23.741314 3.274591 + 102 H 1.0000 0 1.008 27.581296 23.311116 2.785566 + 103 C 6.0000 0 12.011 27.042100 23.353904 20.761534 + 104 H 1.0000 0 1.008 27.212904 24.776609 19.260824 + 105 H 1.0000 0 1.008 26.565826 24.388665 22.505696 + 106 H 1.0000 0 1.008 25.434702 22.128167 20.297238 + 107 C 6.0000 0 12.011 26.073422 9.817542 16.801026 + 108 H 1.0000 0 1.008 24.677848 11.123249 17.625189 + 109 H 1.0000 0 1.008 27.198920 9.064875 18.378610 + 110 H 1.0000 0 1.008 25.042665 8.234121 15.943845 + 111 C 6.0000 0 12.011 19.094760 13.135727 14.511449 + 112 C 6.0000 0 12.011 36.593160 22.779020 21.137250 + 113 H 1.0000 0 1.008 36.764531 24.428413 22.390311 + 114 H 1.0000 0 1.008 36.930121 23.464869 19.200826 + 115 H 1.0000 0 1.008 38.094303 21.428772 21.614248 + 116 C 6.0000 0 12.011 31.264600 15.002803 22.526857 + 117 H 1.0000 0 1.008 31.911580 14.583920 24.459891 + 118 H 1.0000 0 1.008 32.451373 13.883008 21.236845 + 119 H 1.0000 0 1.008 29.308632 14.328005 22.358952 + 120 C 6.0000 0 12.011 35.069082 23.122118 8.542957 + 121 H 1.0000 0 1.008 37.095814 22.650152 8.624333 + 122 H 1.0000 0 1.008 34.110706 21.872201 9.894661 + 123 H 1.0000 0 1.008 34.838644 25.074166 9.207090 + 124 C 6.0000 0 12.011 32.886458 24.721631 1.859449 + 125 C 6.0000 0 12.011 33.770082 24.924023 4.338396 + 126 H 1.0000 0 1.008 34.270866 26.780156 5.091454 + 127 C 6.0000 0 12.011 31.448192 17.786427 21.962462 + 128 C 6.0000 0 12.011 31.866564 27.544531 22.381616 + 129 H 1.0000 0 1.008 31.639157 26.869555 24.318712 + 130 C 6.0000 0 12.011 23.804663 21.833828 3.159636 + 131 C 6.0000 0 12.011 21.324384 22.418957 3.882733 + 132 H 1.0000 0 1.008 19.888446 20.932741 3.857393 + 133 C 6.0000 0 12.011 32.006824 30.129756 21.878110 + 134 H 1.0000 0 1.008 31.906069 31.489688 23.425105 + 135 C 6.0000 0 12.011 19.932012 24.097277 19.881877 + 136 C 6.0000 0 12.011 21.167466 8.789583 9.093752 + 137 H 1.0000 0 1.008 22.562708 9.319578 7.646634 + 138 H 1.0000 0 1.008 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2.666658845120 120.06330695 84.35331487 + C 52 21 19 2.630315229502 121.42607836 359.70909184 + H 74 52 21 2.061607921044 120.47544659 179.08647740 + C 61 5 3 2.650085651287 72.26382131 337.93656923 + H 76 61 5 2.067995185202 119.37498984 107.33973761 + C 73 28 15 2.640137745312 119.07311151 180.04924346 + H 78 73 28 2.067129821725 118.78959631 180.17268690 + C 71 69 45 2.662516249787 31.99281879 259.33428616 + C 67 38 16 2.641994643471 121.85861297 359.66572110 + C 61 5 3 2.646855017176 84.00992410 216.14996461 + H 82 61 5 2.064999559966 119.18680891 246.26072848 + C 74 52 21 2.630257718108 119.10412752 357.88975383 + H 84 74 52 2.063662864026 120.31578172 182.44231562 + C 60 45 12 2.822171340098 122.83413900 349.12332022 + C 71 69 45 2.646665036285 151.00158066 253.34203950 + H 87 71 69 2.065073405137 118.97756495 181.13507400 + C 87 71 69 4.535571466793 90.69840821 3.60507683 + H 89 87 71 2.065788178686 150.23578781 179.70965964 + C 31 21 19 2.665451724653 120.83268268 276.16873089 + C 24 17 15 2.667259171728 119.11893134 98.36458257 + C 32 25 18 2.668774217542 120.12181935 172.35348757 + C 76 61 5 2.650466582796 121.96624018 286.33173788 + C 72 16 14 2.643684783197 119.05305692 144.21399100 + H 95 72 16 2.067001175138 118.81571365 181.10450088 + C 87 71 69 2.640805683908 121.66105378 3.95963472 + C 71 69 45 2.845376865667 88.77966361 75.08792308 + H 98 71 69 2.078318570700 110.98599795 309.96459248 + H 98 71 69 2.070651433298 110.39123429 190.49384826 + H 98 71 69 2.080077778625 111.95376526 69.25684165 + C 25 18 14 2.651048074413 149.55741273 126.52621093 + H 102 25 18 2.064898364214 118.93327734 172.19623790 + C 50 28 15 2.838626236910 121.23782302 358.08552410 + H 104 50 28 2.074944154347 112.16653279 40.47788862 + H 104 50 28 2.083187447111 111.01229909 281.48145576 + H 104 50 28 2.074061845408 111.36110911 161.50328925 + C 35 33 22 2.846175717529 121.53947829 180.23006055 + H 108 35 33 2.081284349378 111.48499656 243.36278481 + H 108 35 33 2.078948025850 110.98007347 124.39491296 + H 108 35 33 2.074713981167 111.48987329 4.17063655 + C 82 61 5 2.651972063208 122.02980166 66.42711138 + C 73 28 15 2.843392523989 120.48634550 358.66581834 + H 113 73 28 2.078467495169 111.68416435 54.53570826 + H 113 73 28 2.081746961830 110.62727816 295.94579298 + H 113 73 28 2.074638686438 111.05418814 175.86813887 + C 78 73 28 4.773671865522 152.69141678 0.25585401 + H 117 78 73 2.081025104028 97.79052007 239.96636329 + H 117 78 73 2.080024847493 93.26222884 132.42961786 + H 117 78 73 2.075898881151 139.55320611 9.11470222 + C 70 31 21 2.847201371011 121.37791012 355.88602668 + H 121 70 31 2.082550449464 111.20614540 80.13650452 + H 121 70 31 2.075544040673 111.71539646 321.03241909 + H 121 70 31 2.074768257873 111.15171214 200.48660140 + C 91 31 21 4.622985928189 89.85508415 185.50443735 + C 125 91 31 2.639494767336 89.05703416 359.52347765 + H 126 125 91 2.064729687925 119.51609056 180.48296602 + C 56 50 28 2.638902552240 121.88680278 1.32046051 + C 15 7 2 2.643958600515 153.59386199 266.53983724 + H 129 15 7 2.063890907313 118.83295922 185.10016367 + C 102 25 18 2.636994286928 121.53462042 352.59573250 + C 93 32 25 2.637654082831 118.82749466 357.64873113 + H 132 93 32 2.066736085795 118.74152851 180.66579871 + C 54 17 15 2.636842609931 121.15280606 0.17851903 + H 134 54 17 2.062222012651 120.05549734 179.92449481 + C 89 87 71 2.641472645390 91.10222323 359.77562964 + C 61 5 3 2.846698326817 114.31472953 94.30612464 + H 137 61 5 2.078881153561 111.66301535 324.00701581 + H 137 61 5 2.081136057712 110.84391931 204.87679022 + H 137 61 5 2.075386731816 111.48925093 85.15902791 + C 72 16 14 2.843932985063 120.63492396 323.98352333 + H 141 72 16 2.082361832221 111.02950799 284.60310589 + H 141 72 16 2.074456026362 111.18907638 164.20422781 + H 141 72 16 2.075256378893 111.28118803 43.38994037 + C 91 31 21 2.641170642699 118.95106295 185.24269733 + H 145 91 31 2.066916380587 118.85102353 179.91116742 + C 92 24 17 2.844574584823 122.05552911 7.34805154 + H 147 92 24 2.071258634587 112.12838580 328.82730228 + H 147 92 24 2.075247031434 110.94312165 207.14040905 + H 147 92 24 2.083401517067 110.65581090 88.49908767 + C 38 16 14 2.846026773135 120.94081421 37.16121225 + H 151 38 16 2.077438879877 111.69118367 319.82575077 + H 151 38 16 2.074814061028 110.94991245 198.44441768 + H 151 38 16 2.082482669011 111.12549133 78.39072040 + C 136 89 87 2.842348008073 120.46400517 180.46674773 + H 155 136 89 2.079682554401 111.42760635 123.99371195 + H 155 136 89 2.074468248361 111.02883764 3.06739905 + H 155 136 89 2.083322425950 110.77749805 242.74529527 + C 62 24 17 2.844660221235 121.19037948 354.90954492 + H 159 62 24 2.083006683398 110.74605262 74.41058595 + H 159 62 24 2.077957915971 111.63197453 315.28416245 + H 159 62 24 2.075438003360 110.81630468 194.22073083 + C 94 76 61 2.844462061433 120.00866602 181.03235693 + H 163 94 76 2.077204278669 111.41310884 233.59911724 + H 163 94 76 2.079365106619 111.15496925 114.76046377 + H 163 94 76 2.074784105428 110.88423793 354.00231347 + C 92 24 17 2.646026402876 118.93132561 186.24473184 + H 167 92 24 2.061732998214 118.22927644 176.82262247 + C 112 82 61 2.840501186600 120.48120940 180.41534606 + H 169 112 82 2.073999504772 111.28627133 355.61692328 + H 169 112 82 2.078089425154 111.19133027 234.51402153 + H 169 112 82 2.081464619226 110.59702089 116.41029207 + C 62 24 17 2.642188813932 119.03718100 175.05146729 + H 173 62 24 2.067415358672 118.71349257 179.69337749 + C 69 45 12 2.649149365452 118.92314828 188.58633062 + H 175 69 45 2.063079809021 118.14270708 179.48093934 + C 60 45 12 2.646735080183 119.54424347 171.70722546 + H 177 60 45 2.063845935665 118.64680824 180.33820680 + C 93 32 25 2.842150629897 120.67963375 176.88769502 + H 179 93 32 2.079079876263 111.83507549 62.32555293 + H 179 93 32 2.079596252008 110.55948833 303.71287759 + H 179 93 32 2.074517682232 110.91805460 183.63601163 + C 97 87 71 2.843873267995 121.02741806 177.68351981 + H 183 97 87 2.076275657387 111.04802073 0.48213041 + H 183 97 87 2.080786958251 110.93369585 240.61256629 + H 183 97 87 2.080612949975 111.43666140 121.32221448 + C 81 67 38 2.844919530826 120.90195423 176.41974009 + H 187 81 67 2.084280783024 110.72364299 275.28537449 + H 187 81 67 2.075971673887 111.49065227 155.92705155 + H 187 81 67 2.076945863989 111.53642712 34.63815742 + C 91 31 21 2.843181716903 120.60776367 4.14108104 + H 191 91 31 2.074935001933 111.02663419 180.77940028 + H 191 91 31 2.080819241191 110.74477568 60.11936970 + H 191 91 31 2.080429286234 111.28148803 301.42545815 + C 175 69 45 2.632242129856 121.56370419 359.09417123 + H 195 175 69 2.062387737201 120.38338644 179.31842099 + C 167 92 24 2.638442831040 121.99748690 357.76732823 + C 125 91 31 2.845519230066 149.68162076 176.86801680 + H 198 125 91 2.075759425794 111.42996220 167.71299184 + H 198 125 91 2.078616110146 111.48975402 46.91283240 + H 198 125 91 2.082567583378 110.96603483 287.54512261 + C 131 102 25 2.838857292299 121.30668017 179.28760593 + H 202 131 102 2.083424026453 110.68954299 100.32461510 + H 202 131 102 2.073434107245 111.32585917 341.80063581 + H 202 131 102 2.079132356922 111.38382809 220.15428562 + C 197 167 92 2.844241137838 121.00443985 178.12488003 + H 206 197 167 2.081537467794 110.69788284 272.42434995 + H 206 197 167 2.076663944530 111.47037684 152.84831708 + H 206 197 167 2.077236592082 111.55612504 31.44185373 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 5 groups of distinct atoms + + Group 1 Type Fe : 17s11p5d1f contracted to 17s7p3d1f pattern {11111111111111111/3311111/311/1} + Group 2 Type K : 17s11p3d contracted to 6s4p3d pattern {842111/6311/111} + Group 3 Type S : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} + Group 4 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 5 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0Fe basis set group => 1 +Atom 1Fe basis set group => 1 +Atom 2Fe basis set group => 1 +Atom 3Fe basis set group => 1 +Atom 4K basis set group => 2 +Atom 5S basis set group => 3 +Atom 6S basis set group => 3 +Atom 7S basis set group => 3 +Atom 8S basis set group => 3 +Atom 9S basis set group => 3 +Atom 10S basis set group => 3 +Atom 11S basis set group => 3 +Atom 12S basis set group => 3 +Atom 13C basis set group => 4 +Atom 14C basis set group => 4 +Atom 15C basis set group => 4 +Atom 16C basis set group => 4 +Atom 17C basis set group => 4 +Atom 18C basis set group => 4 +Atom 19C basis set group => 4 +Atom 20C basis set group => 4 +Atom 21C basis set group => 4 +Atom 22C basis set group => 4 +Atom 23C basis set group => 4 +Atom 24C basis set group => 4 +Atom 25C basis set group => 4 +Atom 26H basis set group => 5 +Atom 27C basis set group => 4 +Atom 28C basis set group => 4 +Atom 29H basis set group => 5 +Atom 30C basis set group => 4 +Atom 31C basis set group => 4 +Atom 32C basis set group => 4 +Atom 33H basis set group => 5 +Atom 34C basis set group => 4 +Atom 35C basis set group => 4 +Atom 36H basis set group => 5 +Atom 37C basis set group => 4 +Atom 38C basis set group => 4 +Atom 39C basis set group => 4 +Atom 40C basis set group => 4 +Atom 41H basis set group => 5 +Atom 42H basis set group => 5 +Atom 43H basis set group => 5 +Atom 44C basis set group => 4 +Atom 45C basis set group => 4 +Atom 46H basis set group => 5 +Atom 47H basis set group => 5 +Atom 48H basis set group => 5 +Atom 49C basis set group => 4 +Atom 50C basis set group => 4 +Atom 51C basis set group => 4 +Atom 52H basis set group => 5 +Atom 53C basis set group => 4 +Atom 54H basis set group => 5 +Atom 55C basis set group => 4 +Atom 56H basis set group => 5 +Atom 57C basis set group => 4 +Atom 58H basis set group => 5 +Atom 59C basis set group => 4 +Atom 60C basis set group => 4 +Atom 61C basis set group => 4 +Atom 62C basis set group => 4 +Atom 63H basis set group => 5 +Atom 64H basis set group => 5 +Atom 65H basis set group => 5 +Atom 66C basis set group => 4 +Atom 67H basis set group => 5 +Atom 68C basis set group => 4 +Atom 69C basis set group => 4 +Atom 70C basis set group => 4 +Atom 71C basis set group => 4 +Atom 72C basis set group => 4 +Atom 73C basis set group => 4 +Atom 74H basis set group => 5 +Atom 75C basis set group => 4 +Atom 76H basis set group => 5 +Atom 77C basis set group => 4 +Atom 78H basis set group => 5 +Atom 79C basis set group => 4 +Atom 80C basis set group => 4 +Atom 81C basis set group => 4 +Atom 82H basis set group => 5 +Atom 83C basis set group => 4 +Atom 84H basis set group => 5 +Atom 85C basis set group => 4 +Atom 86C basis set group => 4 +Atom 87H basis set group => 5 +Atom 88C basis set group => 4 +Atom 89H basis set group => 5 +Atom 90C basis set group => 4 +Atom 91C basis set group => 4 +Atom 92C basis set group => 4 +Atom 93C basis set group => 4 +Atom 94C basis set group => 4 +Atom 95H basis set group => 5 +Atom 96C basis set group => 4 +Atom 97C basis set group => 4 +Atom 98H basis set group => 5 +Atom 99H basis set group => 5 +Atom 100H basis set group => 5 +Atom 101C basis set group => 4 +Atom 102H basis set group => 5 +Atom 103C basis set group => 4 +Atom 104H basis set group => 5 +Atom 105H basis set group => 5 +Atom 106H basis set group => 5 +Atom 107C basis set group => 4 +Atom 108H basis set group => 5 +Atom 109H basis set group => 5 +Atom 110H basis set group => 5 +Atom 111C basis set group => 4 +Atom 112C basis set group => 4 +Atom 113H basis set group => 5 +Atom 114H basis set group => 5 +Atom 115H basis set group => 5 +Atom 116C basis set group => 4 +Atom 117H basis set group => 5 +Atom 118H basis set group => 5 +Atom 119H basis set group => 5 +Atom 120C basis set group => 4 +Atom 121H basis set group => 5 +Atom 122H basis set group => 5 +Atom 123H basis set group => 5 +Atom 124C basis set group => 4 +Atom 125C basis set group => 4 +Atom 126H basis set group => 5 +Atom 127C basis set group => 4 +Atom 128C basis set group => 4 +Atom 129H basis set group => 5 +Atom 130C basis set group => 4 +Atom 131C basis set group => 4 +Atom 132H basis set group => 5 +Atom 133C basis set group => 4 +Atom 134H basis set group => 5 +Atom 135C basis set group => 4 +Atom 136C basis set group => 4 +Atom 137H basis set group => 5 +Atom 138H basis set group => 5 +Atom 139H basis set group => 5 +Atom 140C basis set group => 4 +Atom 141H basis set group => 5 +Atom 142H basis set group => 5 +Atom 143H basis set group => 5 +Atom 144C basis set group => 4 +Atom 145H basis set group => 5 +Atom 146C basis set group => 4 +Atom 147H basis set group => 5 +Atom 148H basis set group => 5 +Atom 149H basis set group => 5 +Atom 150C basis set group => 4 +Atom 151H basis set group => 5 +Atom 152H basis set group => 5 +Atom 153H basis set group => 5 +Atom 154C basis set group => 4 +Atom 155H basis set group => 5 +Atom 156H basis set group => 5 +Atom 157H basis set group => 5 +Atom 158C basis set group => 4 +Atom 159H basis set group => 5 +Atom 160H basis set group => 5 +Atom 161H basis set group => 5 +Atom 162C basis set group => 4 +Atom 163H basis set group => 5 +Atom 164H basis set group => 5 +Atom 165H basis set group => 5 +Atom 166C basis set group => 4 +Atom 167H basis set group => 5 +Atom 168C basis set group => 4 +Atom 169H basis set group => 5 +Atom 170H basis set group => 5 +Atom 171H basis set group => 5 +Atom 172C basis set group => 4 +Atom 173H basis set group => 5 +Atom 174C basis set group => 4 +Atom 175H basis set group => 5 +Atom 176C basis set group => 4 +Atom 177H basis set group => 5 +Atom 178C basis set group => 4 +Atom 179H basis set group => 5 +Atom 180H basis set group => 5 +Atom 181H basis set group => 5 +Atom 182C basis set group => 4 +Atom 183H basis set group => 5 +Atom 184H basis set group => 5 +Atom 185H basis set group => 5 +Atom 186C basis set group => 4 +Atom 187H basis set group => 5 +Atom 188H basis set group => 5 +Atom 189H basis set group => 5 +Atom 190C basis set group => 4 +Atom 191H basis set group => 5 +Atom 192H basis set group => 5 +Atom 193H basis set group => 5 +Atom 194C basis set group => 4 +Atom 195H basis set group => 5 +Atom 196C basis set group => 4 +Atom 197C basis set group => 4 +Atom 198H basis set group => 5 +Atom 199H basis set group => 5 +Atom 200H basis set group => 5 +Atom 201C basis set group => 4 +Atom 202H basis set group => 5 +Atom 203H basis set group => 5 +Atom 204H basis set group => 5 +Atom 205C basis set group => 4 +Atom 206H basis set group => 5 +Atom 207H basis set group => 5 +Atom 208H basis set group => 5 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 5 groups of distinct atoms + + Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} + Group 2 Type K : 19s5p5d3f1g contracted to 8s4p4d1f1g pattern {121111111/2111/2111/3/1} + Group 3 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0Fe basis set group => 1 +Atom 1Fe basis set group => 1 +Atom 2Fe basis set group => 1 +Atom 3Fe basis set group => 1 +Atom 4K basis set group => 2 +Atom 5S basis set group => 3 +Atom 6S basis set group => 3 +Atom 7S basis set group => 3 +Atom 8S basis set group => 3 +Atom 9S basis set group => 3 +Atom 10S basis set group => 3 +Atom 11S basis set group => 3 +Atom 12S basis set group => 3 +Atom 13C basis set group => 4 +Atom 14C basis set group => 4 +Atom 15C basis set group => 4 +Atom 16C basis set group => 4 +Atom 17C basis set group => 4 +Atom 18C basis set group => 4 +Atom 19C basis set group => 4 +Atom 20C basis set group => 4 +Atom 21C basis set group => 4 +Atom 22C basis set group => 4 +Atom 23C basis set group => 4 +Atom 24C basis set group => 4 +Atom 25C basis set group => 4 +Atom 26H basis set group => 5 +Atom 27C basis set group => 4 +Atom 28C basis set group => 4 +Atom 29H basis set group => 5 +Atom 30C basis set group => 4 +Atom 31C basis set group => 4 +Atom 32C basis set group => 4 +Atom 33H basis set group => 5 +Atom 34C basis set group => 4 +Atom 35C basis set group => 4 +Atom 36H basis set group => 5 +Atom 37C basis set group => 4 +Atom 38C basis set group => 4 +Atom 39C basis set group => 4 +Atom 40C basis set group => 4 +Atom 41H basis set group => 5 +Atom 42H basis set group => 5 +Atom 43H basis set group => 5 +Atom 44C basis set group => 4 +Atom 45C basis set group => 4 +Atom 46H basis set group => 5 +Atom 47H basis set group => 5 +Atom 48H basis set group => 5 +Atom 49C basis set group => 4 +Atom 50C basis set group => 4 +Atom 51C basis set group => 4 +Atom 52H basis set group => 5 +Atom 53C basis set group => 4 +Atom 54H basis set group => 5 +Atom 55C basis set group => 4 +Atom 56H basis set group => 5 +Atom 57C basis set group => 4 +Atom 58H basis set group => 5 +Atom 59C basis set group => 4 +Atom 60C basis set group => 4 +Atom 61C basis set group => 4 +Atom 62C basis set group => 4 +Atom 63H basis set group => 5 +Atom 64H basis set group => 5 +Atom 65H basis set group => 5 +Atom 66C basis set group => 4 +Atom 67H basis set group => 5 +Atom 68C basis set group => 4 +Atom 69C basis set group => 4 +Atom 70C basis set group => 4 +Atom 71C basis set group => 4 +Atom 72C basis set group => 4 +Atom 73C basis set group => 4 +Atom 74H basis set group => 5 +Atom 75C basis set group => 4 +Atom 76H basis set group => 5 +Atom 77C basis set group => 4 +Atom 78H basis set group => 5 +Atom 79C basis set group => 4 +Atom 80C basis set group => 4 +Atom 81C basis set group => 4 +Atom 82H basis set group => 5 +Atom 83C basis set group => 4 +Atom 84H basis set group => 5 +Atom 85C basis set group => 4 +Atom 86C basis set group => 4 +Atom 87H basis set group => 5 +Atom 88C basis set group => 4 +Atom 89H basis set group => 5 +Atom 90C basis set group => 4 +Atom 91C basis set group => 4 +Atom 92C basis set group => 4 +Atom 93C basis set group => 4 +Atom 94C basis set group => 4 +Atom 95H basis set group => 5 +Atom 96C basis set group => 4 +Atom 97C basis set group => 4 +Atom 98H basis set group => 5 +Atom 99H basis set group => 5 +Atom 100H basis set group => 5 +Atom 101C basis set group => 4 +Atom 102H basis set group => 5 +Atom 103C basis set group => 4 +Atom 104H basis set group => 5 +Atom 105H basis set group => 5 +Atom 106H basis set group => 5 +Atom 107C basis set group => 4 +Atom 108H basis set group => 5 +Atom 109H basis set group => 5 +Atom 110H basis set group => 5 +Atom 111C basis set group => 4 +Atom 112C basis set group => 4 +Atom 113H basis set group => 5 +Atom 114H basis set group => 5 +Atom 115H basis set group => 5 +Atom 116C basis set group => 4 +Atom 117H basis set group => 5 +Atom 118H basis set group => 5 +Atom 119H basis set group => 5 +Atom 120C basis set group => 4 +Atom 121H basis set group => 5 +Atom 122H basis set group => 5 +Atom 123H basis set group => 5 +Atom 124C basis set group => 4 +Atom 125C basis set group => 4 +Atom 126H basis set group => 5 +Atom 127C basis set group => 4 +Atom 128C basis set group => 4 +Atom 129H basis set group => 5 +Atom 130C basis set group => 4 +Atom 131C basis set group => 4 +Atom 132H basis set group => 5 +Atom 133C basis set group => 4 +Atom 134H basis set group => 5 +Atom 135C basis set group => 4 +Atom 136C basis set group => 4 +Atom 137H basis set group => 5 +Atom 138H basis set group => 5 +Atom 139H basis set group => 5 +Atom 140C basis set group => 4 +Atom 141H basis set group => 5 +Atom 142H basis set group => 5 +Atom 143H basis set group => 5 +Atom 144C basis set group => 4 +Atom 145H basis set group => 5 +Atom 146C basis set group => 4 +Atom 147H basis set group => 5 +Atom 148H basis set group => 5 +Atom 149H basis set group => 5 +Atom 150C basis set group => 4 +Atom 151H basis set group => 5 +Atom 152H basis set group => 5 +Atom 153H basis set group => 5 +Atom 154C basis set group => 4 +Atom 155H basis set group => 5 +Atom 156H basis set group => 5 +Atom 157H basis set group => 5 +Atom 158C basis set group => 4 +Atom 159H basis set group => 5 +Atom 160H basis set group => 5 +Atom 161H basis set group => 5 +Atom 162C basis set group => 4 +Atom 163H basis set group => 5 +Atom 164H basis set group => 5 +Atom 165H basis set group => 5 +Atom 166C basis set group => 4 +Atom 167H basis set group => 5 +Atom 168C basis set group => 4 +Atom 169H basis set group => 5 +Atom 170H basis set group => 5 +Atom 171H basis set group => 5 +Atom 172C basis set group => 4 +Atom 173H basis set group => 5 +Atom 174C basis set group => 4 +Atom 175H basis set group => 5 +Atom 176C basis set group => 4 +Atom 177H basis set group => 5 +Atom 178C basis set group => 4 +Atom 179H basis set group => 5 +Atom 180H basis set group => 5 +Atom 181H basis set group => 5 +Atom 182C basis set group => 4 +Atom 183H basis set group => 5 +Atom 184H basis set group => 5 +Atom 185H basis set group => 5 +Atom 186C basis set group => 4 +Atom 187H basis set group => 5 +Atom 188H basis set group => 5 +Atom 189H basis set group => 5 +Atom 190C basis set group => 4 +Atom 191H basis set group => 5 +Atom 192H basis set group => 5 +Atom 193H basis set group => 5 +Atom 194C basis set group => 4 +Atom 195H basis set group => 5 +Atom 196C basis set group => 4 +Atom 197C basis set group => 4 +Atom 198H basis set group => 5 +Atom 199H basis set group => 5 +Atom 200H basis set group => 5 +Atom 201C basis set group => 4 +Atom 202H basis set group => 5 +Atom 203H basis set group => 5 +Atom 204H basis set group => 5 +Atom 205C basis set group => 4 +Atom 206H basis set group => 5 +Atom 207H basis set group => 5 +Atom 208H basis set group => 5 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file orca.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 209 +Number of basis functions ... 4145 +Number of shells ... 1685 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 6624 + # of shells in Aux-J ... 2186 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 1.000000e-10 +Primitive cut-off ... 1.000000e-11 +Primitive pair pre-selection threshold ... 1.000000e-11 + +Calculating pre-screening integrals ... done ( 0.5 sec) Dimension = 1685 +Organizing shell pair data ... done ( 4.8 sec) +Shell pair information +Total number of shell pairs ... 1420455 +Shell pairs after pre-screening ... 491539 +Total number of primitive shell pairs ... 4217945 +Primitive shell pairs kept ... 835843 + la=0 lb=0: 133090 shell pairs + la=1 lb=0: 157249 shell pairs + la=1 lb=1: 46054 shell pairs + la=2 lb=0: 62181 shell pairs + la=2 lb=1: 37419 shell pairs + la=2 lb=2: 7186 shell pairs + la=3 lb=0: 25754 shell pairs + la=3 lb=1: 15896 shell pairs + la=3 lb=2: 5587 shell pairs + la=3 lb=3: 1123 shell pairs + +Calculating one electron integrals ... done ( 1.9 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.7 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 37328.598445529125 Eh + +SHARK setup successfully completed in 16.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 797.5 MB +[1667811896.999930] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280e5c0 was not returned to mpool ucp_requests +[1667811896.999953] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280e780 was not returned to mpool ucp_requests +[1667811896.999956] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280e940 was not returned to mpool ucp_requests +[1667811896.999959] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280eb00 was not returned to mpool ucp_requests +[1667811896.999962] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280ecc0 was not returned to mpool ucp_requests +[1667811896.999964] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280ee80 was not returned to mpool ucp_requests +[1667811896.999967] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f040 was not returned to mpool ucp_requests +[1667811896.999969] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f200 was not returned to mpool ucp_requests +[1667811896.999972] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f3c0 was not returned to mpool ucp_requests +[1667811896.999974] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f580 was not returned to mpool ucp_requests +[1667811896.999977] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f740 was not returned to mpool ucp_requests +[1667811896.999979] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280f900 was not returned to mpool ucp_requests +[1667811896.999982] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280fac0 was not returned to mpool ucp_requests +[1667811896.999984] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280fc80 was not returned to mpool ucp_requests +[1667811896.999987] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x280fe40 was not returned to mpool ucp_requests +[1667811896.999989] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810000 was not returned to mpool ucp_requests +[1667811896.999992] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28101c0 was not returned to mpool ucp_requests +[1667811896.999994] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810380 was not returned to mpool ucp_requests +[1667811896.999997] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810540 was not returned to mpool ucp_requests +[1667811896.999999] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810700 was not returned to mpool ucp_requests +[1667811897.000002] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28108c0 was not returned to mpool ucp_requests +[1667811897.000004] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810a80 was not returned to mpool ucp_requests +[1667811897.000007] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810c40 was not returned to mpool ucp_requests +[1667811897.000009] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810e00 was not returned to mpool ucp_requests +[1667811897.000012] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2810fc0 was not returned to mpool ucp_requests +[1667811897.000014] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811180 was not returned to mpool ucp_requests +[1667811897.000017] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811340 was not returned to mpool ucp_requests +[1667811897.000019] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811500 was not returned to mpool ucp_requests +[1667811897.000022] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28116c0 was not returned to mpool ucp_requests +[1667811897.000024] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811880 was not returned to mpool ucp_requests +[1667811897.000026] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811a40 was not returned to mpool ucp_requests +[1667811897.000029] [eu-g1-016-2:6[1667811896.999930] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355bc40 was not returned to mpool ucp_requests +[1667811896.999954] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355be00 was not returned to mpool ucp_requests +[1667811896.999960] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355bfc0 was not returned to mpool ucp_requests +[1667811896.999965] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355c180 was not returned to mpool ucp_requests +[1667811896.999969] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355c340 was not returned to mpool ucp_requests +[1667811896.999973] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355c500 was not returned to mpool ucp_requests +[1667811896.999978] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355c6c0 was not returned to mpool ucp_requests +[1667811896.999982] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355c880 was not returned to mpool ucp_requests +[1667811896.999986] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355ca40 was not returned to mpool ucp_requests +[1667811896.999990] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355cc00 was not returned to mpool ucp_requests +[1667811896.999994] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355cdc0 was not returned to mpool ucp_requests +[1667811896.999998] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355cf80 was not returned to mpool ucp_requests +[1667811897.000003] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355d140 was not returned to mpool ucp_requests +[1667811897.000007] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355d300 was not returned to mpool ucp_requests +[1667811897.000011] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355d4c0 was not returned to mpool ucp_requests +[1667811897.000015] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355d680 was not returned to mpool ucp_requests +[1667811897.000020] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355d840 was not returned to mpool ucp_requests +[1667811897.000024] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355da00 was not returned to mpool ucp_requests +[1667811897.000028] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355dbc0 was not returned to mpool ucp_requests +[1667811897.000033] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355dd80 was not returned to mpool ucp_requests +[1667811897.000037] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355df40 was not returned to mpool ucp_requests +[1667811897.000041] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e100 was not returned to mpool ucp_requests +[1667811897.000045] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e2c0 was not returned to mpool ucp_requests +[1667811897.000050] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e480 was not returned to mpool ucp_requests +[1667811897.000054] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e640 was not returned to mpool ucp_requests +[1667811897.000058] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e800 was not returned to mpool ucp_requests +[1667811897.000063] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355e9c0 was not returned to mpool ucp_requests +[1667811897.000067] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355eb80 was not returned to mpool ucp_requests +[1667811897.000071] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355ed40 was not returned to mpool ucp_requests +[1667811897.000075] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355ef00 was not returned to mpool ucp_requests +[1667811897.000080] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355f0c0 was not returned to mpool ucp_requests +[1667811897.000084] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811c00 was not returned to mpool ucp_requests +[1667811897.000031] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811dc0 was not returned to mpool ucp_requests +[1667811897.000140] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2811f80 was not returned to mpool ucp_requests +[1667811897.000143] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812140 was not returned to mpool ucp_requests +[1667811897.000145] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812300 was not returned to mpool ucp_requests +[1667811897.000147] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28124c0 was not returned to mpool ucp_requests +[1667811897.000150] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812680 was not returned to mpool ucp_requests +[1667811897.000152] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812840 was not returned to mpool ucp_requests +[1667811897.000154] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812a00 was not returned to mpool ucp_requests +[1667811897.000157] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812bc0 was not returned to mpool ucp_requests +[1667811897.000161] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812d80 was not returned to mpool ucp_requests +[1667811897.000164] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2812f40 was not returned to mpool ucp_requests +[1667811897.000167] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813100 was not returned to mpool ucp_requests +[1667811897.000170] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28132c0 was not returned to mpool ucp_requests +[1667811897.000174] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813480 was not returned to mpool ucp_requests +[1667811897.000178] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813640 was not returned to mpool ucp_requests +[1667811897.000180] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813800 was not returned to mpool ucp_requests +[1667811897.000183] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x28139c0 was not returned to mpool ucp_requests +[1667811897.000186] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813b80 was not returned to mpool ucp_requests +[1667811897.000188] [eu-g1-016-2:6504 :0] mpool.c:38 UCX WARN object 0x2813d40 was not returned to mpool ucp_requests +505 :0] mpool.c:38 UCX WARN object 0x355f280 was not returned to mpool ucp_requests +[1667811897.000088] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355f440 was not returned to mpool ucp_requests +[1667811897.000152] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355f600 was not returned to mpool ucp_requests +[1667811897.000156] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355f7c0 was not returned to mpool ucp_requests +[1667811897.000161] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355f980 was not returned to mpool ucp_requests +[1667811897.000165] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355fb40 was not returned to mpool ucp_requests +[1667811897.000169] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355fd00 was not returned to mpool ucp_requests +[1667811897.000175] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x355fec0 was not returned to mpool ucp_requests +[1667811897.000180] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560080 was not returned to mpool ucp_requests +[1667811897.000184] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560240 was not returned to mpool ucp_requests +[1667811897.000188] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560400 was not returned to mpool ucp_requests +[1667811897.000193] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x35605c0 was not returned to mpool ucp_requests +[1667811897.000196] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560780 was not returned to mpool ucp_requests +[1667811897.000200] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560940 was not returned to mpool ucp_requests +[1667811897.000204] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560b00 was not returned to mpool ucp_requests +[1667811897.000208] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560cc0 was not returned to mpool ucp_requests +[1667811897.000212] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3560e80 was not returned to mpool ucp_requests +[1667811897.000216] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3561040 was not returned to mpool ucp_requests +[1667811897.000220] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x3561200 was not returned to mpool ucp_requests +[1667811897.000224] [eu-g1-016-2:6505 :0] mpool.c:38 UCX WARN object 0x35613c0 was not returned to mpool ucp_requests +[1667811897.005742] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3488f00 was not returned to mpool ucp_requests +[1667811897.005776] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x34890c0 was not returned to mpool ucp_requests +[1667811897.005783] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489280 was not returned to mpool ucp_requests +[1667811897.005789] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489440 was not returned to mpool ucp_requests +[1667811897.005794] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489600 was not returned to mpool ucp_requests +[1667811897.005800] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x34897c0 was not returned to mpool ucp_requests +[1667811897.005805] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489980 was not returned to mpool ucp_requests +[1667811897.005810] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489b40 was not returned to mpool ucp_requests +[1667811897.005815] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489d00 was not returned to mpool ucp_requests +[1667811897.005821] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x3489ec0 was not returned to mpool ucp_requests +[1667811897.005826] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a080 was not returned to mpool ucp_requests +[1667811897.005831] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a240 was not returned to mpool ucp_requests +[1667811897.005837] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a400 was not returned to mpool ucp_requests +[1667811897.005842] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a5c0 was not returned to mpool ucp_requests +[1667811897.005848] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a780 was not returned to mpool ucp_requests +[1667811897.005853] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348a940 was not returned to mpool ucp_requests +[1667811897.005858] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348ab00 was not returned to mpool ucp_requests +[1667811897.005864] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348acc0 was not returned to mpool ucp_requests +[1667811897.005870] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348ae80 was not returned to mpool ucp_requests +[1667811897.005875] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b040 was not returned to mpool ucp_requests +[1667811897.005881] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b200 was not returned to mpool ucp_requests +[1667811897.005886] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b3c0 was not returned to mpool ucp_requests +[1667811897.005892] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b580 was not returned to mpool ucp_requests +[1667811897.005897] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b740 was not returned to mpool ucp_requests +[1667811897.005903] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348b900 was not returned to mpool ucp_requests +[1667811897.005908] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348bac0 was not returned to mpool ucp_requests +[1667811897.005914] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348bc80 was not returned to mpool ucp_requests +[1667811897.005919] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348be40 was not returned to mpool ucp_requests +[1667811897.005924] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c000 was not returned to mpool ucp_requests +[1667811897.005930] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c1c0 was not returned to mpool ucp_requests +[1667811897.005936] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c380 was not returned to mpool ucp_requests +[1667811897.005941] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c540 was not returned to mpool ucp_requests +[1667811897.005946] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c700 was not returned to mpool ucp_requests +[1667811897.006016] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348c8c0 was not returned to mpool ucp_requests +[1667811897.006022] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348ca80 was not returned to mpool ucp_requests +[1667811897.006030] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348cc40 was not returned to mpool ucp_requests +[1667811897.006035] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348ce00 was not returned to mpool ucp_requests +[1667811897.006041] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348cfc0 was not returned to mpool ucp_requests +[1667811897.006046] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348d180 was not returned to mpool ucp_requests +[1667811897.006051] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348d340 was not returned to mpool ucp_requests +[1667811897.006056] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348d500 was not returned to mpool ucp_requests +[1667811897.006062] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348d6c0 was not returned to mpool ucp_requests +[1667811897.006067] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348d880 was not returned to mpool ucp_requests +[1667811897.006072] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348da40 was not returned to mpool ucp_requests +[1667811897.006077] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348dc00 was not returned to mpool ucp_requests +[1667811897.006082] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348ddc0 was not returned to mpool ucp_requests +[1667811897.006087] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348df80 was not returned to mpool ucp_requests +[1667811897.006092] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348e140 was not returned to mpool ucp_requests +[1667811897.006097] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348e300 was not returned to mpool ucp_requests +[1667811897.006102] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348e4c0 was not returned to mpool ucp_requests +[1667811897.006107] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348e680 was not returned to mpool ucp_requests +[1667811897.006112] [eu-g1-016-2:6495 :0] mpool.c:38 UCX WARN object 0x348e840 was not returned to mpool ucp_requests +[1667811897.015151] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b27ac0 was not returned to mpool ucp_requests +[1667811897.015180] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b27c80 was not returned to mpool ucp_requests +[1667811897.015188] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b27e40 was not returned to mpool ucp_requests +[1667811897.015193] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28000 was not returned to mpool ucp_requests +[1667811897.015199] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b281c0 was not returned to mpool ucp_requests +[1667811897.015204] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28380 was not returned to mpool ucp_requests +[1667811897.015209] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28540 was not returned to mpool ucp_requests +[1667811897.015215] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28700 was not returned to mpool ucp_requests +[1667811897.015220] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b288c0 was not returned to mpool ucp_requests +[1667811897.015225] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28a80 was not returned to mpool ucp_requests +[1667811897.015230] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28c40 was not returned to mpool ucp_requests +[1667811897.015235] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28e00 was not returned to mpool ucp_requests +[1667811897.015241] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b28fc0 was not returned to mpool ucp_requests +[1667811897.015246] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29180 was not returned to mpool ucp_requests +[1667811897.015251] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29340 was not returned to mpool ucp_requests +[1667811897.015256] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29500 was not returned to mpool ucp_requests +[1667811897.015261] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b296c0 was not returned to mpool ucp_requests +[1667811897.015266] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29880 was not returned to mpool ucp_requests +[1667811897.015272] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29a40 was not returned to mpool ucp_requests +[1667811897.015277] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29c00 was not returned to mpool ucp_requests +[1667811897.015282] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29dc0 was not returned to mpool ucp_requests +[1667811897.015287] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b29f80 was not returned to mpool ucp_requests +[1667811897.015292] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2a140 was not returned to mpool ucp_requests +[1667811897.015298] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2a300 was not returned to mpool ucp_requests +[1667811897.015303] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2a4c0 was not returned to mpool ucp_requests +[1667811897.015308] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2a680 was not returned to mpool ucp_requests +[1667811897.015313] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2a840 was not returned to mpool ucp_requests +[1667811897.015318] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2aa00 was not returned to mpool ucp_requests +[1667811897.015325] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2abc0 was not returned to mpool ucp_requests +[1667811897.015330] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2ad80 was not returned to mpool ucp_requests +[1667811897.015335] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2af40 was not returned to mpool ucp_requests +[1667811897.015340] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b100 was not returned to mpool ucp_requests +[1667811897.015345] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b2c0 was not returned to mpool ucp_requests +[1667811897.015475] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b480 was not returned to mpool ucp_requests +[1667811897.015485] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b640 was not returned to mpool ucp_requests +[1667811897.015490] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b800 was not returned to mpool ucp_requests +[1667811897.015495] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2b9c0 was not returned to mpool ucp_requests +[1667811897.015500] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2bb80 was not returned to mpool ucp_requests +[1667811897.015505] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2bd40 was not returned to mpool ucp_requests +[1667811897.015510] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2bf00 was not returned to mpool ucp_requests +[1667811897.015515] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c0c0 was not returned to mpool ucp_requests +[1667811897.015520] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c280 was not returned to mpool ucp_requests +[1667811897.015525] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c440 was not returned to mpool ucp_requests +[1667811897.015530] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c600 was not returned to mpool ucp_requests +[1667811897.015535] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c7c0 was not returned to mpool ucp_requests +[1667811897.015540] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2c980 was not returned to mpool ucp_requests +[1667811897.015545] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2cb40 was not returned to mpool ucp_requests +[1667811897.015550] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2cd00 was not returned to mpool ucp_requests +[1667811897.015555] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2cec0 was not returned to mpool ucp_requests +[1667811897.015560] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2d080 was not returned to mpool ucp_requests +[1667811897.015565] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2d240 was not returned to mpool ucp_requests +[1667811897.015570] [eu-g1-016-2:6496 :0] mpool.c:38 UCX WARN object 0x3b2d400 was not returned to mpool ucp_requests +[1667811897.017622] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76200 was not returned to mpool ucp_requests +[1667811897.017646] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e763c0 was not returned to mpool ucp_requests +[1667811897.017649] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76580 was not returned to mpool ucp_requests +[1667811897.017651] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76740 was not returned to mpool ucp_requests +[1667811897.017654] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76900 was not returned to mpool ucp_requests +[1667811897.017657] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76ac0 was not returned to mpool ucp_requests +[1667811897.017659] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76c80 was not returned to mpool ucp_requests +[1667811897.017661] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e76e40 was not returned to mpool ucp_requests +[1667811897.017664] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77000 was not returned to mpool ucp_requests +[1667811897.017666] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e771c0 was not returned to mpool ucp_requests +[1667811897.017669] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77380 was not returned to mpool ucp_requests +[1667811897.017671] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77540 was not returned to mpool ucp_requests +[1667811897.017674] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77700 was not returned to mpool ucp_requests +[1667811897.017676] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e778c0 was not returned to mpool ucp_requests +[1667811897.017679] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77a80 was not returned to mpool ucp_requests +[1667811897.017681] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77c40 was not returned to mpool ucp_requests +[1667811897.017684] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77e00 was not returned to mpool ucp_requests +[1667811897.017686] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e77fc0 was not returned to mpool ucp_requests +[1667811897.017688] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78180 was not returned to mpool ucp_requests +[1667811897.017691] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78340 was not returned to mpool ucp_requests +[1667811897.017693] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78500 was not returned to mpool ucp_requests +[1667811897.017695] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e786c0 was not returned to mpool ucp_requests +[1667811897.017698] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78880 was not returned to mpool ucp_requests +[1667811897.017700] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78a40 was not returned to mpool ucp_requests +[1667811897.017702] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78c00 was not returned to mpool ucp_requests +[1667811897.017705] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78dc0 was not returned to mpool ucp_requests +[1667811897.017707] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e78f80 was not returned to mpool ucp_requests +[1667811897.017709] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79140 was not returned to mpool ucp_requests +[1667811897.017712] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79300 was not returned to mpool ucp_requests +[1667811897.017714] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e794c0 was not returned to mpool ucp_requests +[1667811897.017716] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79680 was not returned to mpool ucp_requests +[1667811897.017718] [eu-g1-016-2:6[1667811897.017643] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1400 was not returned to mpool ucp_requests +[1667811897.017660] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c15c0 was not returned to mpool ucp_requests +[1667811897.017664] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1780 was not returned to mpool ucp_requests +[1667811897.017666] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1940 was not returned to mpool ucp_requests +[1667811897.017669] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1b00 was not returned to mpool ucp_requests +[1667811897.017671] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1cc0 was not returned to mpool ucp_requests +[1667811897.017674] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c1e80 was not returned to mpool ucp_requests +[1667811897.017676] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2040 was not returned to mpool ucp_requests +[1667811897.017679] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2200 was not returned to mpool ucp_requests +[1667811897.017681] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c23c0 was not returned to mpool ucp_requests +[1667811897.017684] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2580 was not returned to mpool ucp_requests +[1667811897.017686] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2740 was not returned to mpool ucp_requests +[1667811897.017689] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2900 was not returned to mpool ucp_requests +[1667811897.017691] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2ac0 was not returned to mpool ucp_requests +[1667811897.017694] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2c80 was not returned to mpool ucp_requests +[1667811897.017696] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c2e40 was not returned to mpool ucp_requests +[1667811897.017699] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3000 was not returned to mpool ucp_requests +[1667811897.017701] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c31c0 was not returned to mpool ucp_requests +[1667811897.017704] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3380 was not returned to mpool ucp_requests +[1667811897.017706] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3540 was not returned to mpool ucp_requests +[1667811897.017709] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3700 was not returned to mpool ucp_requests +[1667811897.017711] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c38c0 was not returned to mpool ucp_requests +[1667811897.017713] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3a80 was not returned to mpool ucp_requests +[1667811897.017716] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3c40 was not returned to mpool ucp_requests +[1667811897.017718] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3e00 was not returned to mpool ucp_requests +[1667811897.017720] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c3fc0 was not returned to mpool ucp_requests +[1667811897.017723] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4180 was not returned to mpool ucp_requests +[1667811897.017725] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4340 was not returned to mpool ucp_requests +[1667811897.017727] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4500 was not returned to mpool ucp_requests +[1667811897.017730] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c46c0 was not returned to mpool ucp_requests +[1667811897.017732] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4880 was not returned to mpool ucp_requests +[1667811897.017735] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79840 was not returned to mpool ucp_requests +[1667811897.017721] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79a00 was not returned to mpool ucp_requests +[1667811897.017774] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79bc0 was not returned to mpool ucp_requests +[1667811897.017777] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79d80 was not returned to mpool ucp_requests +[1667811897.017779] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e79f40 was not returned to mpool ucp_requests +[1667811897.017781] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a100 was not returned to mpool ucp_requests +[1667811897.017784] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a2c0 was not returned to mpool ucp_requests +[1667811897.017786] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a480 was not returned to mpool ucp_requests +[1667811897.017789] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a640 was not returned to mpool ucp_requests +[1667811897.017791] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a800 was not returned to mpool ucp_requests +[1667811897.017793] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7a9c0 was not returned to mpool ucp_requests +[1667811897.017796] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7ab80 was not returned to mpool ucp_requests +[1667811897.017798] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7ad40 was not returned to mpool ucp_requests +[1667811897.017800] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7af00 was not returned to mpool ucp_requests +[1667811897.017804] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b0c0 was not returned to mpool ucp_requests +[1667811897.017808] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b280 was not returned to mpool ucp_requests +[1667811897.017811] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b440 was not returned to mpool ucp_requests +[1667811897.017814] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b600 was not returned to mpool ucp_requests +[1667811897.017817] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b7c0 was not returned to mpool ucp_requests +[1667811897.017819] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7b980 was not returned to mpool ucp_requests +[1667811897.017822] [eu-g1-016-2:6500 :0] mpool.c:38 UCX WARN object 0x3e7bb40 was not returned to mpool ucp_requests +501 :0] mpool.c:38 UCX WARN object 0x44c4a40 was not returned to mpool ucp_requests +[1667811897.017737] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4c00 was not returned to mpool ucp_requests +[1667811897.017782] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4dc0 was not returned to mpool ucp_requests +[1667811897.017784] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c4f80 was not returned to mpool ucp_requests +[1667811897.017787] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5140 was not returned to mpool ucp_requests +[1667811897.017789] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5300 was not returned to mpool ucp_requests +[1667811897.017791] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c54c0 was not returned to mpool ucp_requests +[1667811897.017793] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5680 was not returned to mpool ucp_requests +[1667811897.017796] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5840 was not returned to mpool ucp_requests +[1667811897.017798] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5a00 was not returned to mpool ucp_requests +[1667811897.017800] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5bc0 was not returned to mpool ucp_requests +[1667811897.017803] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5d80 was not returned to mpool ucp_requests +[1667811897.017805] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c5f40 was not returned to mpool ucp_requests +[1667811897.017807] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6100 was not returned to mpool ucp_requests +[1667811897.017809] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c62c0 was not returned to mpool ucp_requests +[1667811897.017812] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6480 was not returned to mpool ucp_requests +[1667811897.017815] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6640 was not returned to mpool ucp_requests +[1667811897.017819] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6800 was not returned to mpool ucp_requests +[1667811897.017822] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c69c0 was not returned to mpool ucp_requests +[1667811897.017826] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6b80 was not returned to mpool ucp_requests +[1667811897.017828] [eu-g1-016-2:6501 :0] mpool.c:38 UCX WARN object 0x44c6d40 was not returned to mpool ucp_requests +[1667811897.017888] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30455c0 was not returned to mpool ucp_requests +[1667811897.017915] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3045780 was not returned to mpool ucp_requests +[1667811897.017921] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3045940 was not returned to mpool ucp_requests +[1667811897.017925] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3045b00 was not returned to mpool ucp_requests +[1667811897.017930] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3045cc0 was not returned to mpool ucp_requests +[1667811897.017934] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3045e80 was not returned to mpool ucp_requests +[1667811897.017938] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046040 was not returned to mpool ucp_requests +[1667811897.017942] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046200 was not returned to mpool ucp_requests +[1667811897.017946] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30463c0 was not returned to mpool ucp_requests +[1667811897.017950] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046580 was not returned to mpool ucp_requests +[1667811897.017954] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046740 was not returned to mpool ucp_requests +[1667811897.017958] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046900 was not returned to mpool ucp_requests +[1667811897.017962] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046ac0 was not returned to mpool ucp_requests +[1667811897.017966] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046c80 was not returned to mpool ucp_requests +[1667811897.017970] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3046e40 was not returned to mpool ucp_requests +[1667811897.017974] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047000 was not returned to mpool ucp_requests +[1667811897.017978] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30471c0 was not returned to mpool ucp_requests +[1667811897.017982] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047380 was not returned to mpool ucp_requests +[1667811897.017986] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047540 was not returned to mpool ucp_requests +[1667811897.017990] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047700 was not returned to mpool ucp_requests +[1667811897.017995] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30478c0 was not returned to mpool ucp_requests +[1667811897.017999] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047a80 was not returned to mpool ucp_requests +[1667811897.018003] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047c40 was not returned to mpool ucp_requests +[1667811897.018007] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3047e00 was not returned to mpool ucp_requests +[1667811897.018011] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048180 was not returned to mpool ucp_requests +[1667811897.018015] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048340 was not returned to mpool ucp_requests +[1667811897.018019] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048500 was not returned to mpool ucp_requests +[1667811897.018023] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30486c0 was not returned to mpool ucp_requests +[1667811897.018027] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048880 was not returned to mpool ucp_requests +[1667811897.018031] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048a40 was not returned to mpool ucp_requests +[1667811897.018035] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048c00 was not returned to mpool ucp_requests +[1667811897.018039] [eu-g1-016-2:6[1667811897.017968] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7500 was not returned to mpool ucp_requests +[1667811897.018001] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf76c0 was not returned to mpool ucp_requests +[1667811897.018007] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7880 was not returned to mpool ucp_requests +[1667811897.018012] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7a40 was not returned to mpool ucp_requests +[1667811897.018017] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7c00 was not returned to mpool ucp_requests +[1667811897.018021] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7dc0 was not returned to mpool ucp_requests +[1667811897.018025] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf7f80 was not returned to mpool ucp_requests +[1667811897.018029] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8140 was not returned to mpool ucp_requests +[1667811897.018033] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8300 was not returned to mpool ucp_requests +[1667811897.018037] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf84c0 was not returned to mpool ucp_requests +[1667811897.018041] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8680 was not returned to mpool ucp_requests +[1667811897.018045] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8840 was not returned to mpool ucp_requests +[1667811897.018049] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8a00 was not returned to mpool ucp_requests +[1667811897.018054] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8bc0 was not returned to mpool ucp_requests +[1667811897.018058] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8d80 was not returned to mpool ucp_requests +[1667811897.018062] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf8f40 was not returned to mpool ucp_requests +[1667811897.018066] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9100 was not returned to mpool ucp_requests +[1667811897.018070] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf92c0 was not returned to mpool ucp_requests +[1667811897.018074] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9480 was not returned to mpool ucp_requests +[1667811897.018078] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9640 was not returned to mpool ucp_requests +[1667811897.018082] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9800 was not returned to mpool ucp_requests +[1667811897.018086] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf99c0 was not returned to mpool ucp_requests +[1667811897.018090] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9b80 was not returned to mpool ucp_requests +[1667811897.018094] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9d40 was not returned to mpool ucp_requests +[1667811897.018099] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cf9f00 was not returned to mpool ucp_requests +[1667811897.018103] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa0c0 was not returned to mpool ucp_requests +[1667811897.018107] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa280 was not returned to mpool ucp_requests +[1667811897.018111] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa440 was not returned to mpool ucp_requests +[1667811897.018115] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa600 was not returned to mpool ucp_requests +[1667811897.018119] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa7c0 was not returned to mpool ucp_requests +[1667811897.018123] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfa980 was not returned to mpool ucp_requests +[1667811897.018128] [eu-g1-016-2:6[1667811897.017968] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2851ac0 was not returned to mpool ucp_requests +[1667811897.018001] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2851c80 was not returned to mpool ucp_requests +[1667811897.018006] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2851e40 was not returned to mpool ucp_requests +[1667811897.018011] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852000 was not returned to mpool ucp_requests +[1667811897.018015] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28521c0 was not returned to mpool ucp_requests +[1667811897.018019] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852380 was not returned to mpool ucp_requests +[1667811897.018023] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852540 was not returned to mpool ucp_requests +[1667811897.018026] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852700 was not returned to mpool ucp_requests +[1667811897.018030] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28528c0 was not returned to mpool ucp_requests +[1667811897.018034] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852a80 was not returned to mpool ucp_requests +[1667811897.018038] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852c40 was not returned to mpool ucp_requests +[1667811897.018042] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852e00 was not returned to mpool ucp_requests +[1667811897.018046] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2852fc0 was not returned to mpool ucp_requests +[1667811897.018050] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853180 was not returned to mpool ucp_requests +[1667811897.018053] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853340 was not returned to mpool ucp_requests +[1667811897.018057] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853500 was not returned to mpool ucp_requests +[1667811897.018061] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28536c0 was not returned to mpool ucp_requests +[1667811897.018065] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853880 was not returned to mpool ucp_requests +[1667811897.018069] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853a40 was not returned to mpool ucp_requests +[1667811897.018073] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853c00 was not returned to mpool ucp_requests +[1667811897.018077] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853dc0 was not returned to mpool ucp_requests +[1667811897.018080] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2853f80 was not returned to mpool ucp_requests +[1667811897.018084] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854140 was not returned to mpool ucp_requests +[1667811897.018088] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854300 was not returned to mpool ucp_requests +[1667811897.018092] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28544c0 was not returned to mpool ucp_requests +[1667811897.018096] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854680 was not returned to mpool ucp_requests +[1667811897.018100] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854840 was not returned to mpool ucp_requests +[1667811897.018104] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854a00 was not returned to mpool ucp_requests +[1667811897.018107] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854bc0 was not returned to mpool ucp_requests +[1667811897.018111] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854d80 was not returned to mpool ucp_requests +[1667811897.018115] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2854f40 was not returned to mpool ucp_requests +[1667811897.018119] [eu-g1-016-2:6[1667811897.018425] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288cfc0 was not returned to mpool ucp_requests +[1667811897.018450] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288d180 was not returned to mpool ucp_requests +[1667811897.018456] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288d340 was not returned to mpool ucp_requests +[1667811897.018494] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288d500 was not returned to mpool ucp_requests +[1667811897.018498] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288d6c0 was not returned to mpool ucp_requests +[1667811897.018502] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288d880 was not returned to mpool ucp_requests +[1667811897.018506] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288da40 was not returned to mpool ucp_requests +[1667811897.018510] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288dc00 was not returned to mpool ucp_requests +[1667811897.018514] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ddc0 was not returned to mpool ucp_requests +[1667811897.018518] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288df80 was not returned to mpool ucp_requests +[1667811897.018522] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288e140 was not returned to mpool ucp_requests +[1667811897.018526] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288e300 was not returned to mpool ucp_requests +[1667811897.018530] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288e4c0 was not returned to mpool ucp_requests +[1667811897.018534] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288e680 was not returned to mpool ucp_requests +[1667811897.018537] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288e840 was not returned to mpool ucp_requests +[1667811897.018541] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ea00 was not returned to mpool ucp_requests +[1667811897.018545] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ebc0 was not returned to mpool ucp_requests +[1667811897.018549] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ed80 was not returned to mpool ucp_requests +[1667811897.018554] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ef40 was not returned to mpool ucp_requests +[1667811897.018558] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f100 was not returned to mpool ucp_requests +[1667811897.018563] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f2c0 was not returned to mpool ucp_requests +[1667811897.018568] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f480 was not returned to mpool ucp_requests +[1667811897.018572] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f640 was not returned to mpool ucp_requests +[1667811897.018576] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f800 was not returned to mpool ucp_requests +[1667811897.018580] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288f9c0 was not returned to mpool ucp_requests +[1667811897.018584] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288fb80 was not returned to mpool ucp_requests +[1667811897.018588] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288fd40 was not returned to mpool ucp_requests +[1667811897.018592] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x288ff00 was not returned to mpool ucp_requests +[1667811897.018596] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x28900c0 was not returned to mpool ucp_requests +[1667811897.018600] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890280 was not returned to mpool ucp_requests +[1667811897.018604] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890440 was not returned to mpool ucp_requests +[1667811897.018608] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048dc0 was not returned to mpool ucp_requests +[1667811897.018043] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3048f80 was not returned to mpool ucp_requests +[1667811897.018665] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3049140 was not returned to mpool ucp_requests +[1667811897.018669] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3049300 was not returned to mpool ucp_requests +[1667811897.018674] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x30494c0 was not returned to mpool ucp_requests +[1667811897.018678] [eu-g1-016-2:6489 :0] mpool.c:38 UCX WARN object 0x3049680 was not returned to mpool ucp_requests +[1667811897.018679] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36eea00 was not returned to mpool ucp_requests +[1667811897.018700] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36eebc0 was not returned to mpool ucp_requests +[1667811897.018707] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36eed80 was not returned to mpool ucp_requests +[1667811897.018712] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36eef40 was not returned to mpool ucp_requests +[1667811897.018716] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef100 was not returned to mpool ucp_requests +[1667811897.018720] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef2c0 was not returned to mpool ucp_requests +[1667811897.018724] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef480 was not returned to mpool ucp_requests +[1667811897.018728] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef640 was not returned to mpool ucp_requests +[1667811897.018733] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef800 was not returned to mpool ucp_requests +[1667811897.018737] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36ef9c0 was not returned to mpool ucp_requests +[1667811897.018741] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36efb80 was not returned to mpool ucp_requests +[1667811897.018745] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36efd40 was not returned to mpool ucp_requests +[1667811897.018750] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36eff00 was not returned to mpool ucp_requests +[1667811897.018754] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f00c0 was not returned to mpool ucp_requests +[1667811897.018759] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0280 was not returned to mpool ucp_requests +[1667811897.018763] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0440 was not returned to mpool ucp_requests +[1667811897.018767] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0600 was not returned to mpool ucp_requests +[1667811897.018771] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f07c0 was not returned to mpool ucp_requests +[1667811897.018775] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0980 was not returned to mpool ucp_requests +[1667811897.018779] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0b40 was not returned to mpool ucp_requests +[1667811897.018783] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0d00 was not returned to mpool ucp_requests +[1667811897.018787] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f0ec0 was not returned to mpool ucp_requests +[1667811897.018791] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1080 was not returned to mpool ucp_requests +[1667811897.018795] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1240 was not returned to mpool ucp_requests +[1667811897.018799] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1400 was not returned to mpool ucp_requests +[1667811897.018803] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f15c0 was not returned to mpool ucp_requests +[1667811897.018807] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1780 was not returned to mpool ucp_requests +[1667811897.018812] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1940 was not returned to mpool ucp_requests +[1667811897.018816] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1b00 was not returned to mpool ucp_requests +[1667811897.018820] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1cc0 was not returned to mpool ucp_requests +[1667811897.018824] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f1e80 was not returned to mpool ucp_requests +[1667811897.018828] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfab40 was not returned to mpool ucp_requests +[1667811897.018132] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfad00 was not returned to mpool ucp_requests +[1667811897.018672] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfaec0 was not returned to mpool ucp_requests +[1667811897.018676] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfb080 was not returned to mpool ucp_requests +[1667811897.018680] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfb240 was not returned to mpool ucp_requests +[1667811897.018684] [eu-g1-016-2:6490 :0] mpool.c:38 UCX WARN object 0x2cfb400 was not returned to mpool ucp_requests +493 :0] mpool.c:38 UCX WARN object 0x2855100 was not returned to mpool ucp_requests +[1667811897.018122] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28552c0 was not returned to mpool ucp_requests +[1667811897.018678] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855480 was not returned to mpool ucp_requests +[1667811897.018682] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855640 was not returned to mpool ucp_requests +[1667811897.018686] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855800 was not returned to mpool ucp_requests +[1667811897.018690] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28559c0 was not returned to mpool ucp_requests +[1667811897.018694] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855b80 was not returned to mpool ucp_requests +[1667811897.018698] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855d40 was not returned to mpool ucp_requests +[1667811897.018701] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2855f00 was not returned to mpool ucp_requests +[1667811897.018705] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28560c0 was not returned to mpool ucp_requests +[1667811897.018709] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856280 was not returned to mpool ucp_requests +[1667811897.018713] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856440 was not returned to mpool ucp_requests +[1667811897.018717] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856600 was not returned to mpool ucp_requests +[1667811897.018720] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x28567c0 was not returned to mpool ucp_requests +[1667811897.018724] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856980 was not returned to mpool ucp_requests +[1667811897.018728] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856b40 was not returned to mpool ucp_requests +[1667811897.018732] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856d00 was not returned to mpool ucp_requests +[1667811897.018735] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2856ec0 was not returned to mpool ucp_requests +[1667811897.018739] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2857080 was not returned to mpool ucp_requests +[1667811897.018743] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2857240 was not returned to mpool ucp_requests +[1667811897.018749] [eu-g1-016-2:6493 :0] mpool.c:38 UCX WARN object 0x2857400 was not returned to mpool ucp_requests +494 :0] mpool.c:38 UCX WARN object 0x2890600 was not returned to mpool ucp_requests +[1667811897.018613] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x28907c0 was not returned to mpool ucp_requests +[1667811897.018686] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890980 was not returned to mpool ucp_requests +[1667811897.018690] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890b40 was not returned to mpool ucp_requests +[1667811897.018694] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890d00 was not returned to mpool ucp_requests +[1667811897.018697] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2890ec0 was not returned to mpool ucp_requests +[1667811897.018701] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891080 was not returned to mpool ucp_requests +[1667811897.018705] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891240 was not returned to mpool ucp_requests +[1667811897.018709] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891400 was not returned to mpool ucp_requests +[1667811897.018712] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x28915c0 was not returned to mpool ucp_requests +[1667811897.018716] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891780 was not returned to mpool ucp_requests +[1667811897.018720] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891940 was not returned to mpool ucp_requests +[1667811897.018724] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891b00 was not returned to mpool ucp_requests +[1667811897.018727] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891cc0 was not returned to mpool ucp_requests +[1667811897.018731] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2891e80 was not returned to mpool ucp_requests +[1667811897.018735] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2892040 was not returned to mpool ucp_requests +[1667811897.018739] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2892200 was not returned to mpool ucp_requests +[1667811897.018742] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x28923c0 was not returned to mpool ucp_requests +[1667811897.018746] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2892580 was not returned to mpool ucp_requests +[1667811897.018750] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2892740 was not returned to mpool ucp_requests +[1667811897.018754] [eu-g1-016-2:6494 :0] mpool.c:38 UCX WARN object 0x2892900 was not returned to mpool ucp_requests +492 :0] mpool.c:38 UCX WARN object 0x36f2040 was not returned to mpool ucp_requests +[1667811897.018832] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f2200 was not returned to mpool ucp_requests +[1667811897.018887] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f23c0 was not returned to mpool ucp_requests +[1667811897.018891] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f2580 was not returned to mpool ucp_requests +[1667811897.018894] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f2740 was not returned to mpool ucp_requests +[1667811897.018898] [eu-g1-016-2:6492 :0] mpool.c:38 UCX WARN object 0x36f2900 was not returned to mpool ucp_requests +[1667811897.020348] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3437640 was not returned to mpool ucp_requests +[1667811897.020374] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3437800 was not returned to mpool ucp_requests +[1667811897.020380] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x34379c0 was not returned to mpool ucp_requests +[1667811897.020384] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3437b80 was not returned to mpool ucp_requests +[1667811897.020389] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3437d40 was not returned to mpool ucp_requests +[1667811897.020393] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3437f00 was not returned to mpool ucp_requests +[1667811897.020397] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x34380c0 was not returned to mpool ucp_requests +[1667811897.020401] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438280 was not returned to mpool ucp_requests +[1667811897.020405] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438440 was not returned to mpool ucp_requests +[1667811897.020410] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438600 was not returned to mpool ucp_requests +[1667811897.020414] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x34387c0 was not returned to mpool ucp_requests +[1667811897.020418] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438980 was not returned to mpool ucp_requests +[1667811897.020422] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438b40 was not returned to mpool ucp_requests +[1667811897.020426] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438d00 was not returned to mpool ucp_requests +[1667811897.020431] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3438ec0 was not returned to mpool ucp_requests +[1667811897.020435] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439080 was not returned to mpool ucp_requests +[1667811897.020439] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439240 was not returned to mpool ucp_requests +[1667811897.020443] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439400 was not returned to mpool ucp_requests +[1667811897.020447] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x34395c0 was not returned to mpool ucp_requests +[1667811897.020451] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439780 was not returned to mpool ucp_requests +[1667811897.020456] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439940 was not returned to mpool ucp_requests +[1667811897.020469] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439b00 was not returned to mpool ucp_requests +[1667811897.020473] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439cc0 was not returned to mpool ucp_requests +[1667811897.020478] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x3439e80 was not returned to mpool ucp_requests +[1667811897.020483] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a040 was not returned to mpool ucp_requests +[1667811897.020487] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a200 was not returned to mpool ucp_requests +[1667811897.020491] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a3c0 was not returned to mpool ucp_requests +[1667811897.020495] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a580 was not returned to mpool ucp_requests +[1667811897.020500] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a740 was not returned to mpool ucp_requests +[1667811897.020504] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343a900 was not returned to mpool ucp_requests +[1667811897.020508] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343aac0 was not returned to mpool ucp_requests +[1667811897.020512] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343ac80 was not returned to mpool ucp_requests +[1667811897.020517] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343ae40 was not returned to mpool ucp_requests +[1667811897.020572] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b000 was not returned to mpool ucp_requests +[1667811897.020577] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b1c0 was not returned to mpool ucp_requests +[1667811897.020580] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b380 was not returned to mpool ucp_requests +[1667811897.020584] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b540 was not returned to mpool ucp_requests +[1667811897.020588] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b700 was not returned to mpool ucp_requests +[1667811897.020595] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343b8c0 was not returned to mpool ucp_requests +[1667811897.020602] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343ba80 was not returned to mpool ucp_requests +[1667811897.020607] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343bc40 was not returned to mpool ucp_requests +[1667811897.020612] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343be00 was not returned to mpool ucp_requests +[1667811897.020616] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343bfc0 was not returned to mpool ucp_requests +[1667811897.020620] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343c180 was not returned to mpool ucp_requests +[1667811897.020624] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343c340 was not returned to mpool ucp_requests +[1667811897.020628] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343c500 was not returned to mpool ucp_requests +[1667811897.020632] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343c6c0 was not returned to mpool ucp_requests +[1667811897.020636] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343c880 was not returned to mpool ucp_requests +[1667811897.020640] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343ca40 was not returned to mpool ucp_requests +[1667811897.020644] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343cc00 was not returned to mpool ucp_requests +[1667811897.020648] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343cdc0 was not returned to mpool ucp_requests +[1667811897.020652] [eu-g1-016-2:6498 :0] mpool.c:38 UCX WARN object 0x343cf80 was not returned to mpool ucp_requests +[1667811897.021002] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e03880 was not returned to mpool ucp_requests +[1667811897.021026] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e03a40 was not returned to mpool ucp_requests +[1667811897.021032] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e03c00 was not returned to mpool ucp_requests +[1667811897.021036] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e03dc0 was not returned to mpool ucp_requests +[1667811897.021041] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e03f80 was not returned to mpool ucp_requests +[1667811897.021045] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04140 was not returned to mpool ucp_requests +[1667811897.021049] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04300 was not returned to mpool ucp_requests +[1667811897.021054] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e044c0 was not returned to mpool ucp_requests +[1667811897.021058] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04680 was not returned to mpool ucp_requests +[1667811897.021062] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04840 was not returned to mpool ucp_requests +[1667811897.021067] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04a00 was not returned to mpool ucp_requests +[1667811897.021071] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04bc0 was not returned to mpool ucp_requests +[1667811897.021075] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04d80 was not returned to mpool ucp_requests +[1667811897.021079] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e04f40 was not returned to mpool ucp_requests +[1667811897.021083] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05100 was not returned to mpool ucp_requests +[1667811897.021087] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e052c0 was not returned to mpool ucp_requests +[1667811897.021091] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05480 was not returned to mpool ucp_requests +[1667811897.021096] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05640 was not returned to mpool ucp_requests +[1667811897.021100] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05800 was not returned to mpool ucp_requests +[1667811897.021104] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e059c0 was not returned to mpool ucp_requests +[1667811897.021108] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05b80 was not returned to mpool ucp_requests +[1667811897.021112] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05d40 was not returned to mpool ucp_requests +[1667811897.021116] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e05f00 was not returned to mpool ucp_requests +[1667811897.021121] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e060c0 was not returned to mpool ucp_requests +[1667811897.021125] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06280 was not returned to mpool ucp_requests +[1667811897.021129] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06440 was not returned to mpool ucp_requests +[1667811897.021133] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06600 was not returned to mpool ucp_requests +[1667811897.021137] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e067c0 was not returned to mpool ucp_requests +[1667811897.021141] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06980 was not returned to mpool ucp_requests +[1667811897.021145] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06b40 was not returned to mpool ucp_requests +[1667811897.021150] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06d00 was not returned to mpool ucp_requests +[1667811897.021154] [eu-g1-016-2:6[1667811897.021036] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46833c0 was not returned to mpool ucp_requests +[1667811897.021060] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683580 was not returned to mpool ucp_requests +[1667811897.021065] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683740 was not returned to mpool ucp_requests +[1667811897.021070] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683900 was not returned to mpool ucp_requests +[1667811897.021074] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683ac0 was not returned to mpool ucp_requests +[1667811897.021078] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683c80 was not returned to mpool ucp_requests +[1667811897.021082] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4683e40 was not returned to mpool ucp_requests +[1667811897.021086] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684000 was not returned to mpool ucp_requests +[1667811897.021090] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46841c0 was not returned to mpool ucp_requests +[1667811897.021094] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684380 was not returned to mpool ucp_requests +[1667811897.021098] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684540 was not returned to mpool ucp_requests +[1667811897.021102] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684700 was not returned to mpool ucp_requests +[1667811897.021106] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46848c0 was not returned to mpool ucp_requests +[1667811897.021110] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684a80 was not returned to mpool ucp_requests +[1667811897.021114] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684c40 was not returned to mpool ucp_requests +[1667811897.021118] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684e00 was not returned to mpool ucp_requests +[1667811897.021122] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4684fc0 was not returned to mpool ucp_requests +[1667811897.021126] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685180 was not returned to mpool ucp_requests +[1667811897.021130] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685340 was not returned to mpool ucp_requests +[1667811897.021134] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685500 was not returned to mpool ucp_requests +[1667811897.021138] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46856c0 was not returned to mpool ucp_requests +[1667811897.021141] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685880 was not returned to mpool ucp_requests +[1667811897.021145] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685a40 was not returned to mpool ucp_requests +[1667811897.021149] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685c00 was not returned to mpool ucp_requests +[1667811897.021153] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685dc0 was not returned to mpool ucp_requests +[1667811897.021157] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4685f80 was not returned to mpool ucp_requests +[1667811897.021160] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686140 was not returned to mpool ucp_requests +[1667811897.021164] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686300 was not returned to mpool ucp_requests +[1667811897.021168] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46864c0 was not returned to mpool ucp_requests +[1667811897.021172] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686680 was not returned to mpool ucp_requests +[1667811897.021176] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686840 was not returned to mpool ucp_requests +[1667811897.021180] [eu-g1-016-2:6[1667811897.021325] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c1800 was not returned to mpool ucp_requests +[1667811897.021347] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c19c0 was not returned to mpool ucp_requests +[1667811897.021353] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c1b80 was not returned to mpool ucp_requests +[1667811897.021357] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c1d40 was not returned to mpool ucp_requests +[1667811897.021361] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c1f00 was not returned to mpool ucp_requests +[1667811897.021366] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c20c0 was not returned to mpool ucp_requests +[1667811897.021369] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2280 was not returned to mpool ucp_requests +[1667811897.021373] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2440 was not returned to mpool ucp_requests +[1667811897.021377] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2600 was not returned to mpool ucp_requests +[1667811897.021381] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c27c0 was not returned to mpool ucp_requests +[1667811897.021385] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2980 was not returned to mpool ucp_requests +[1667811897.021389] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2b40 was not returned to mpool ucp_requests +[1667811897.021394] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2d00 was not returned to mpool ucp_requests +[1667811897.021398] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c2ec0 was not returned to mpool ucp_requests +[1667811897.021402] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3080 was not returned to mpool ucp_requests +[1667811897.021405] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3240 was not returned to mpool ucp_requests +[1667811897.021409] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3400 was not returned to mpool ucp_requests +[1667811897.021413] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c35c0 was not returned to mpool ucp_requests +[1667811897.021417] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3780 was not returned to mpool ucp_requests +[1667811897.021421] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3940 was not returned to mpool ucp_requests +[1667811897.021424] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3b00 was not returned to mpool ucp_requests +[1667811897.021428] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3cc0 was not returned to mpool ucp_requests +[1667811897.021432] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c3e80 was not returned to mpool ucp_requests +[1667811897.021436] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4040 was not returned to mpool ucp_requests +[1667811897.021440] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4200 was not returned to mpool ucp_requests +[1667811897.021443] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c43c0 was not returned to mpool ucp_requests +[1667811897.021447] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4580 was not returned to mpool ucp_requests +[1667811897.021451] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4740 was not returned to mpool ucp_requests +[1667811897.021455] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4900 was not returned to mpool ucp_requests +[1667811897.021483] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4ac0 was not returned to mpool ucp_requests +[1667811897.021487] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c4c80 was not returned to mpool ucp_requests +[1667811897.021491] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e06ec0 was not returned to mpool ucp_requests +[1667811897.021158] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07080 was not returned to mpool ucp_requests +[1667811897.022517] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07240 was not returned to mpool ucp_requests +[1667811897.022522] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07400 was not returned to mpool ucp_requests +[1667811897.022526] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e075c0 was not returned to mpool ucp_requests +[1667811897.022530] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07780 was not returned to mpool ucp_requests +[1667811897.022534] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07940 was not returned to mpool ucp_requests +[1667811897.022538] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07b00 was not returned to mpool ucp_requests +[1667811897.022544] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07cc0 was not returned to mpool ucp_requests +[1667811897.022549] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e07e80 was not returned to mpool ucp_requests +[1667811897.022553] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08040 was not returned to mpool ucp_requests +[1667811897.022557] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08200 was not returned to mpool ucp_requests +[1667811897.022564] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e083c0 was not returned to mpool ucp_requests +[1667811897.022568] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08580 was not returned to mpool ucp_requests +[1667811897.022572] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08740 was not returned to mpool ucp_requests +[1667811897.022576] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08900 was not returned to mpool ucp_requests +[1667811897.022581] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08ac0 was not returned to mpool ucp_requests +[1667811897.022585] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08c80 was not returned to mpool ucp_requests +[1667811897.022589] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e08e40 was not returned to mpool ucp_requests +[1667811897.022593] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e09000 was not returned to mpool ucp_requests +[1667811897.022597] [eu-g1-016-2:6497 :0] mpool.c:38 UCX WARN object 0x3e091c0 was not returned to mpool ucp_requests +502 :0] mpool.c:38 UCX WARN object 0x4686a00 was not returned to mpool ucp_requests +[1667811897.021184] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686bc0 was not returned to mpool ucp_requests +[1667811897.022512] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686d80 was not returned to mpool ucp_requests +[1667811897.022516] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4686f40 was not returned to mpool ucp_requests +[1667811897.022521] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687100 was not returned to mpool ucp_requests +[1667811897.022525] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46872c0 was not returned to mpool ucp_requests +[1667811897.022529] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687480 was not returned to mpool ucp_requests +[1667811897.022533] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687640 was not returned to mpool ucp_requests +[1667811897.022536] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687800 was not returned to mpool ucp_requests +[1667811897.022541] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46879c0 was not returned to mpool ucp_requests +[1667811897.022544] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687b80 was not returned to mpool ucp_requests +[1667811897.022551] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687d40 was not returned to mpool ucp_requests +[1667811897.022556] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4687f00 was not returned to mpool ucp_requests +[1667811897.022560] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46880c0 was not returned to mpool ucp_requests +[1667811897.022566] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4688280 was not returned to mpool ucp_requests +[1667811897.022570] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4688440 was not returned to mpool ucp_requests +[1667811897.022574] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4688600 was not returned to mpool ucp_requests +[1667811897.022578] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x46887c0 was not returned to mpool ucp_requests +[1667811897.022582] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4688980 was not returned to mpool ucp_requests +[1667811897.022586] [eu-g1-016-2:6502 :0] mpool.c:38 UCX WARN object 0x4688b40 was not returned to mpool ucp_requests +503 :0] mpool.c:38 UCX WARN object 0x40c4e40 was not returned to mpool ucp_requests +[1667811897.021495] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5000 was not returned to mpool ucp_requests +[1667811897.021499] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c51c0 was not returned to mpool ucp_requests +[1667811897.021503] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5380 was not returned to mpool ucp_requests +[1667811897.021507] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5540 was not returned to mpool ucp_requests +[1667811897.021510] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5700 was not returned to mpool ucp_requests +[1667811897.021514] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c58c0 was not returned to mpool ucp_requests +[1667811897.021518] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5a80 was not returned to mpool ucp_requests +[1667811897.021522] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5c40 was not returned to mpool ucp_requests +[1667811897.021525] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5e00 was not returned to mpool ucp_requests +[1667811897.021529] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c5fc0 was not returned to mpool ucp_requests +[1667811897.021533] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6180 was not returned to mpool ucp_requests +[1667811897.021537] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6340 was not returned to mpool ucp_requests +[1667811897.021540] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6500 was not returned to mpool ucp_requests +[1667811897.021544] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c66c0 was not returned to mpool ucp_requests +[1667811897.021549] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6880 was not returned to mpool ucp_requests +[1667811897.021554] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6a40 was not returned to mpool ucp_requests +[1667811897.021557] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6c00 was not returned to mpool ucp_requests +[1667811897.021561] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6dc0 was not returned to mpool ucp_requests +[1667811897.021565] [eu-g1-016-2:6503 :0] mpool.c:38 UCX WARN object 0x40c6f80 was not returned to mpool ucp_requests + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Density functional embedding theory .... OFF + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 6624 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 20 + Number of Electrons NEL .... 927 + Basis Dimension Dim .... 4145 + Nuclear Repulsion ENuc .... 37328.5984455291 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 0 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 5.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-07 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0000 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.8500 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.0300 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 1500 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-07 Eh + 1-El. energy change .... 1.000e-04 Eh + DIIS Error TolErr .... 1.000e-06 + + +The Flip-Spin feature is operative for generating broken symmetry solutions + Fe0 Fe1 +We will now do a high-spin calculation with Ms= 9.5 +and then try to converge to the broken symmetry state with Ms= 0.5 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.878e-06 +Time for diagonalization ... 3.892 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 4.101 sec +Total time needed ... 8.029 sec + +Time for model grid setup = 5.213 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 15.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.4 sec) + promolecular density results + # of electrons = 926.918706589 + EX = -969.477288633 + EC = -33.199851765 + EX+EC = -1002.677140398 +Transforming the Hamiltonian ... done ( 3.1 sec) +Diagonalizing the Hamiltonian ... done ( 4.2 sec) +Back transforming the eigenvectors ... done ( 1.7 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 36.2 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 1016754 +Total number of batches ... 15986 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4865 +Time for grid setup = 13.765 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -12550.7455912694 0.000000000000 3.06455742 0.00164351 0.1082531 0.8500 + 1 -12551.5117509639 -0.766159694469 2.70718218 0.00111518 0.1062481 0.8500 + ***Turning on DIIS*** + 2 -12551.8840663911 -0.372315427221 0.88083356 0.00058082 0.0984015 0.8500 + 3 -12552.1726232115 -0.288556820391 0.89814327 0.00040352 0.0518627 0.8500 + 4 -12552.3793974805 -0.206774268958 3.99510455 0.00251125 0.0295648 0.0000 + 5 -12553.3441614808 -0.964764000342 0.23983688 0.00012915 0.0500191 0.8500 + 6 -12553.3590984234 -0.014936942580 2.00412739 0.00104891 0.0291820 0.0000 + 7 -12553.3966426381 -0.037544214689 0.04367908 0.00003524 0.0518731 0.8500 + 8 -12553.4031617359 -0.006519097855 0.05759275 0.00004700 0.0429391 0.8500 + 9 -12553.4101107596 -0.006949023698 0.05896564 0.00004929 0.0313499 0.8500 + 10 -12553.4154420892 -0.005331329585 0.36419204 0.00031944 0.0211912 0.0000 + 11 -12553.4232845529 -0.007842463654 0.07382419 0.00008688 0.0258535 0.0000 + 12 -12553.4283707161 -0.005086163250 0.11530894 0.00006250 0.0102649 0.0000 + 13 -12553.4292982806 -0.000927564484 0.03559486 0.00004500 0.0070823 0.0000 + 14 -12553.4298807591 -0.000582478469 0.02406375 0.00003466 0.0019900 0.0000 + 15 -12553.4301149091 -0.000234150059 0.02147979 0.00002408 0.0010243 0.0000 + 16 -12553.4302907126 -0.000175803525 0.07206457 0.00003619 0.0012569 0.0000 + 17 -12553.4304315439 -0.000140831211 0.02686875 0.00002209 0.0005300 0.0000 + 18 -12553.4305469394 -0.000115395582 0.07414923 0.00002985 0.0007386 0.0000 + 19 -12553.4306334674 -0.000086527929 0.15389836 0.00006961 0.0011403 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 20 -12553.4307160325 -0.000082565130 0.32738449 0.00013200 0.0007728 0.0000 + 21 -12553.4307606273 -0.000044594759 0.01590459 0.00001938 0.0024468 0.0000 + 22 -12553.4308484532 -0.000087825962 0.01403728 0.00002041 0.0004903 0.0000 + + WARNING: the maximum gradient error descreased on average only by a factor 1.1 + during the last 20 iterations + + *** Initiating the TRAH-SCF procedure *** + + +TRAH GRID +--------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 162477 +Total number of batches ... 2655 +Average number of points per batch ... 61 +Average number of grid points per atom ... 777 + + -------------------------------------------------------------------------------------------- + Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. + -------------------------------------------------------------------------------------------- + 0 -12553.430897801441 2.912994e-03 0.400 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = beta) 0.012240 + 0 dE -3.100380e-06 3.257421e-01 -3.1004e-06 0.001 (TRAH MIcro) + 0 dE -3.018331e-04 4.738713e-01 -2.9717e-04 0.125 (TRAH MIcro) + 0 dE -3.340921e-04 3.244304e-01 -3.2787e-04 0.138 (TRAH MIcro) + 0 dE -3.484440e-04 2.253418e-01 -3.4138e-04 0.144 (TRAH MIcro) + 0 dE -3.586799e-04 1.287864e-01 -3.5093e-04 0.149 (TRAH MIcro) + 0 dE -3.706466e-04 3.974115e-02 -3.6188e-04 0.156 (TRAH MIcro) + 0 dE -3.745782e-04 5.592892e-02 -3.6537e-04 0.159 (TRAH MIcro) + 0 dE -3.781069e-04 8.050802e-02 -3.6836e-04 0.163 (TRAH MIcro) + 0 dE -3.794881e-04 2.499253e-03 -3.6944e-04 0.165 (TRAH MIcro) + 0 dE -3.803292e-04 3.544882e-02 -3.7010e-04 0.166 (TRAH MIcro) + 0 dE -3.807192e-04 6.962970e-03 -3.7039e-04 0.167 (TRAH MIcro) + 0 dE -3.808621e-04 2.004459e-03 -3.7050e-04 0.167 (TRAH MIcro) + 0 dE -3.809109e-04 4.434324e-03 -3.7055e-04 0.167 (TRAH MIcro) + 0 dE -3.809184e-04 3.149963e-03 -3.7056e-04 0.167 (TRAH MIcro) + 1 -12553.431259594607 5.073450e-03 0.480 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = beta) 0.012832 + 1 dE -4.001450e-12 6.870580e-03 -4.0015e-06 0.000 (TRAH MIcro) + 1 dE -5.054671e-06 1.923952e-03 -5.0546e-06 0.003 (TRAH MIcro) + 1 dE -5.889175e-06 1.365972e-03 -5.8892e-06 0.003 (TRAH MIcro) + 1 dE -6.172143e-06 1.003692e-03 -6.1720e-06 0.004 (TRAH MIcro) + 1 dE -6.415063e-06 5.357506e-04 -6.4149e-06 0.005 (TRAH MIcro) + 1 dE -6.486085e-06 3.126523e-04 -6.4859e-06 0.005 (TRAH MIcro) + 2 -12553.431266065747 3.133061e-04 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = beta) 0.012768 + 2 dE -2.736338e-08 2.392874e-04 (NR MIcro) + 2 dE -4.361827e-08 1.534507e-04 (NR MIcro) + 2 dE -5.194713e-08 1.231232e-04 (NR MIcro) + 2 dE -5.816817e-08 7.539228e-05 (NR MIcro) + 2 dE -6.141906e-08 5.505090e-05 (NR MIcro) + 2 dE -6.251579e-08 3.225587e-05 (NR MIcro) + 2 dE -6.317371e-08 2.122159e-05 (NR MIcro) + 2 dE -6.341210e-08 2.049133e-05 (NR MIcro) + 2 dE -6.358826e-08 1.321575e-05 (NR MIcro) + 2 dE -6.369579e-08 8.622265e-06 (NR MIcro) + 2 dE -6.372924e-08 4.727996e-06 (NR MIcro) + 3 -12553.431266131725 4.798627e-06 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = beta) 0.012760 + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 58 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -12553.43126613 Eh -341596.23117 eV + +Components: +Nuclear Repulsion : 37328.59844553 Eh 1015762.80409 eV +Electronic Energy : -49882.02971166 Eh -1357359.03525 eV +One Electron Energy: -91790.78739405 Eh -2497754.30837 eV +Two Electron Energy: 41908.75768239 Eh 1140395.27311 eV + +Virial components: +Potential Energy : -25077.66696711 Eh -682398.01062 eV +Kinetic Energy : 12524.23570098 Eh 340801.77945 eV +Virial Ratio : 2.00233113 + + +DFT components: +N(Alpha) : 473.000461357132 electrons +N(Beta) : 454.000457022503 electrons +N(Total) : 927.000918379634 electrons +E(X) : -980.783097684134 Eh +E(C) : -33.034661449122 Eh +E(XC) : -1013.817759133256 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.5978e-08 Tolerance : 1.0000e-07 + Last Orbital Gradient ... 4.7986e-06 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 1.1168e-03 + + **** THE GBW FILE WAS UPDATED (orca.gbw) **** + **** DENSITY orca.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 99.800678 +Ideal value S*(S+1) for S=9.5 : 99.750000 +Deviation : 0.050678 + + **** THE GBW FILE WAS UPDATED (orca.gbw) **** + **** DENSITY orca.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -254.737704 -6931.7653 + 1 1.0000 -254.737154 -6931.7504 + 2 1.0000 -254.734522 -6931.6787 + 3 1.0000 -254.733757 -6931.6579 + 4 1.0000 -128.800162 -3504.8306 + 5 1.0000 -88.027694 -2395.3553 + 6 1.0000 -88.025761 -2395.3027 + 7 1.0000 -88.019832 -2395.1414 + 8 1.0000 -88.019447 -2395.1309 + 9 1.0000 -88.015443 -2395.0220 + 10 1.0000 -88.013162 -2394.9599 + 11 1.0000 -88.007823 -2394.8146 + 12 1.0000 -88.007418 -2394.8036 + 13 1.0000 -29.579840 -804.9084 + 14 1.0000 -29.578587 -804.8743 + 15 1.0000 -29.577539 -804.8458 + 16 1.0000 -29.574853 -804.7727 + 17 1.0000 -25.518002 -694.3801 + 18 1.0000 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S : -0.292258 0.290126 + 13 C : -0.092880 0.033094 + 14 C : 0.062539 0.022940 + 15 C : 0.066319 0.005196 + 16 C : 0.025940 0.019457 + 17 C : 0.241744 0.026817 + 18 C : 0.137408 0.001845 + 19 C : -0.083810 0.027474 + 20 C : 0.023461 0.017375 + 21 C : 0.212663 -0.008271 + 22 C : 0.084019 0.030189 + 23 C : 0.102501 -0.024031 + 24 C : 0.030776 0.062902 + 25 C : -0.151318 -0.013017 + 26 H : 0.097771 0.001683 + 27 C : 0.124227 0.013523 + 28 C : -0.206588 -0.012756 + 29 H : 0.100017 0.001244 + 30 C : 0.147300 -0.009903 + 31 C : -0.047550 -0.033306 + 32 C : -0.340436 0.003023 + 33 H : 0.071145 -0.000119 + 34 C : 0.217331 0.001128 + 35 C : -0.234349 -0.004058 + 36 H : 0.106704 0.000405 + 37 C : 0.106293 0.001817 + 38 C : -0.063816 -0.005556 + 39 C : 0.113216 -0.001256 + 40 C : -0.401447 0.000605 + 41 H : 0.160633 0.002133 + 42 H : 0.108922 0.002596 + 43 H : 0.194111 0.001845 + 44 C : 0.103793 0.006787 + 45 C : -0.386265 0.000092 + 46 H : 0.117064 0.000073 + 47 H : 0.139575 0.000077 + 48 H : 0.142339 0.002823 + 49 C : 0.194130 0.002349 + 50 C : 0.039933 0.029225 + 51 C : -0.153810 -0.008914 + 52 H : 0.104264 0.001060 + 53 C : -0.105314 -0.009902 + 54 H : 0.094342 0.001758 + 55 C : -0.251895 0.004987 + 56 H : 0.077087 0.000777 + 57 C : -0.135863 0.043825 + 58 H : 0.091659 -0.002295 + 59 C : -0.006902 0.026172 + 60 C : 0.214529 0.002907 + 61 C : 0.219393 0.033848 + 62 C : -0.447639 0.007337 + 63 H : 0.109308 0.001863 + 64 H : 0.149178 0.001864 + 65 H : 0.161670 0.001864 + 66 C : -0.312639 0.001144 + 67 H : 0.072131 0.000043 + 68 C : 0.072643 0.016350 + 69 C : 0.019075 0.011893 + 70 C : 0.095462 0.020246 + 71 C : 0.136995 0.007271 + 72 C : 0.151648 0.008022 + 73 C : -0.148476 0.029037 + 74 H : 0.094102 -0.001568 + 75 C : -0.326315 -0.001346 + 76 H : 0.095497 0.000045 + 77 C : -0.291477 -0.000467 + 78 H : 0.066312 0.000160 + 79 C : 0.097556 -0.014521 + 80 C : 0.246923 0.005280 + 81 C : -0.295611 -0.001013 + 82 H : 0.079185 0.000054 + 83 C : -0.151536 -0.007701 + 84 H : 0.100642 0.001194 + 85 C : 0.051530 0.016462 + 86 C : -0.339742 0.010326 + 87 H : 0.154606 0.004144 + 88 C : -0.280316 0.002226 + 89 H : 0.063928 0.000114 + 90 C : 0.156310 0.014418 + 91 C : 0.101715 0.020232 + 92 C : 0.199427 0.045027 + 93 C : 0.127939 0.001680 + 94 C : -0.334777 0.000323 + 95 H : 0.076574 0.000125 + 96 C : 0.244395 0.013183 + 97 C : -0.413756 -0.003482 + 98 H : 0.145250 0.002444 + 99 H : 0.107527 0.005671 + 100 H : 0.111697 0.000180 + 101 C : -0.214042 -0.026589 + 102 H : 0.175352 0.000527 + 103 C : -0.526294 -0.005928 + 104 H : 0.151111 0.008916 + 105 H : 0.099321 0.000915 + 106 H : 0.143301 0.001430 + 107 C : -0.435285 -0.000205 + 108 H : 0.141498 0.000039 + 109 H : 0.136831 0.000042 + 110 H : 0.118249 -0.000002 + 111 C : 0.205839 -0.004595 + 112 C : -0.364122 0.001163 + 113 H : 0.126475 0.000067 + 114 H : 0.133931 0.001772 + 115 H : 0.110295 -0.000034 + 116 C : -0.399873 -0.000160 + 117 H : 0.129799 0.000299 + 118 H : 0.126578 0.000211 + 119 H : 0.117656 0.000004 + 120 C : -0.425280 0.002628 + 121 H : 0.107587 0.001197 + 122 H : 0.139683 -0.004289 + 123 H : 0.178254 0.003960 + 124 C : 0.171646 0.000470 + 125 C : -0.232318 0.010897 + 126 H : 0.114565 0.001040 + 127 C : 0.173826 0.002603 + 128 C : -0.150009 -0.010543 + 129 H : 0.095603 0.001362 + 130 C : 0.233729 0.026627 + 131 C : -0.344672 0.003352 + 132 H : 0.053739 0.000720 + 133 C : -0.162054 0.035671 + 134 H : 0.089456 -0.001926 + 135 C : 0.177437 0.024125 + 136 C : -0.430476 0.000031 + 137 H : 0.133881 0.000114 + 138 H : 0.140610 0.000123 + 139 H : 0.125705 -0.000019 + 140 C : -0.339137 -0.000844 + 141 H : 0.116734 0.000215 + 142 H : 0.122997 0.000071 + 143 H : 0.133190 0.000620 + 144 C : -0.312221 0.000626 + 145 H : 0.059663 0.000074 + 146 C : -0.478017 0.008893 + 147 H : 0.158054 0.001206 + 148 H : 0.168748 0.002704 + 149 H : 0.096109 0.002066 + 150 C : -0.388722 -0.001217 + 151 H : 0.143876 0.000257 + 152 H : 0.132906 0.000044 + 153 H : 0.117717 0.000194 + 154 C : -0.358527 0.001333 + 155 H : 0.125886 0.000557 + 156 H : 0.113560 0.000128 + 157 H : 0.129380 0.002971 + 158 C : -0.371154 0.001935 + 159 H : 0.137028 0.003140 + 160 H : 0.125640 -0.000046 + 161 H : 0.111797 0.000317 + 162 C : -0.375170 0.000321 + 163 H : 0.155197 0.005543 + 164 H : 0.128606 0.000923 + 165 H : 0.110112 0.000037 + 166 C : -0.234446 -0.005252 + 167 H : 0.118716 0.011237 + 168 C : -0.365151 -0.001287 + 169 H : 0.120321 0.000113 + 170 H : 0.138827 0.000055 + 171 H : 0.140869 0.003522 + 172 C : -0.350782 -0.004012 + 173 H : 0.063749 -0.000164 + 174 C : -0.164372 -0.009557 + 175 H : 0.105575 0.001295 + 176 C : -0.200536 -0.008520 + 177 H : 0.098689 0.001305 + 178 C : -0.375581 0.001462 + 179 H : 0.126295 0.000651 + 180 H : 0.147474 0.000901 + 181 H : 0.114161 -0.000045 + 182 C : -0.445848 -0.000329 + 183 H : 0.152519 0.000036 + 184 H : 0.130424 0.001048 + 185 H : 0.116198 0.000650 + 186 C : -0.396528 -0.000227 + 187 H : 0.133409 0.000453 + 188 H : 0.121641 0.000075 + 189 H : 0.124158 0.000117 + 190 C : -0.371722 0.001641 + 191 H : 0.111827 0.000134 + 192 H : 0.138236 0.002345 + 193 H : 0.128409 0.000413 + 194 C : -0.130811 0.029696 + 195 H : 0.094094 -0.001548 + 196 C : 0.242188 0.012015 + 197 C : -0.397731 -0.000314 + 198 H : 0.128798 0.000087 + 199 H : 0.124887 0.000111 + 200 H : 0.128593 0.000311 + 201 C : -0.432368 -0.000921 + 202 H : 0.127615 0.001606 + 203 H : 0.137291 0.000392 + 204 H : 0.119684 0.000434 + 205 C : -0.394933 -0.001414 + 206 H : 0.102039 0.001372 + 207 H : 0.116670 0.000085 + 208 H : 0.128313 0.000080 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 19.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 Fes : 6.113870 s : 6.113870 + pz : 4.279200 p : 13.047429 + px : 4.312127 + py : 4.456103 + dz2 : 1.255272 d : 6.218343 + dxz : 1.184007 + dyz : 1.226629 + dx2y2 : 1.299401 + dxy : 1.253035 + f0 : 0.000026 f : 0.000166 + f+1 : 0.000022 + f-1 : 0.000025 + f+2 : 0.000016 + f-2 : 0.000009 + f+3 : 0.000040 + f-3 : 0.000029 + 1 Fes : 6.291756 s : 6.291756 + pz : 4.451777 p : 13.111946 + px : 4.322825 + py : 4.337343 + dz2 : 1.217828 d : 6.238546 + dxz : 1.244680 + dyz : 1.277558 + dx2y2 : 1.231748 + dxy : 1.266733 + f0 : 0.000027 f : 0.000162 + f+1 : 0.000022 + f-1 : 0.000019 + f+2 : 0.000025 + f-2 : 0.000012 + f+3 : 0.000029 + f-3 : 0.000028 + 2 Fes : 5.702635 s : 5.702635 + pz : 4.427245 p : 12.855029 + px : 4.239618 + py : 4.188167 + dz2 : 1.239281 d : 6.249100 + dxz : 1.263184 + dyz : 1.261928 + dx2y2 : 1.285170 + dxy : 1.199536 + f0 : 0.000028 f : 0.000165 + f+1 : 0.000022 + f-1 : 0.000025 + f+2 : 0.000020 + f-2 : 0.000015 + f+3 : 0.000029 + f-3 : 0.000026 + 3 Fes : 5.719085 s : 5.719085 + pz : 4.351554 p : 12.889488 + px : 4.294645 + py : 4.243289 + dz2 : 1.261707 d : 6.242634 + dxz : 1.203885 + dyz : 1.276167 + dx2y2 : 1.200207 + dxy : 1.300667 + f0 : 0.000031 f : 0.000184 + f+1 : 0.000026 + f-1 : 0.000024 + f+2 : 0.000015 + f-2 : 0.000023 + f+3 : 0.000031 + f-3 : 0.000032 + 4 K s : 6.336069 s : 6.336069 + pz : 4.026343 p : 12.362335 + px : 4.085304 + py : 4.250689 + dz2 : 0.032899 d : 0.185141 + dxz : 0.017960 + dyz : 0.037680 + dx2y2 : 0.080124 + dxy : 0.016477 + 5 S s : 5.964279 s : 5.964279 + pz : 3.518570 p : 10.523281 + px : 3.522920 + py : 3.481791 + dz2 : 0.022200 d : 0.139789 + dxz : 0.030141 + dyz : 0.029678 + dx2y2 : 0.030787 + dxy : 0.026983 + f0 : 0.001099 f : 0.008661 + f+1 : 0.001283 + f-1 : 0.001235 + f+2 : 0.001216 + f-2 : 0.001021 + f+3 : 0.001497 + f-3 : 0.001309 + 6 S s : 5.954879 s : 5.954879 + pz : 3.314030 p : 10.256125 + px : 3.536417 + py : 3.405678 + dz2 : 0.023981 d : 0.135386 + dxz : 0.027893 + dyz : 0.035201 + dx2y2 : 0.022788 + dxy : 0.025523 + f0 : 0.001368 f : 0.011329 + f+1 : 0.001140 + f-1 : 0.002603 + f+2 : 0.002330 + f-2 : 0.001795 + f+3 : 0.001018 + f-3 : 0.001075 + 7 S s : 5.914967 s : 5.914967 + pz : 3.657331 p : 10.450777 + px : 3.203330 + py : 3.590116 + dz2 : 0.019149 d : 0.128631 + dxz : 0.028106 + dyz : 0.014580 + dx2y2 : 0.037025 + dxy : 0.029770 + f0 : 0.001047 f : 0.010373 + f+1 : 0.001552 + f-1 : 0.000931 + f+2 : 0.001596 + f-2 : 0.000804 + f+3 : 0.002076 + f-3 : 0.002367 + 8 S s : 5.993649 s : 5.993649 + pz : 3.491867 p : 10.473724 + px : 3.489985 + py : 3.491872 + dz2 : 0.024936 d : 0.125784 + dxz : 0.024890 + dyz : 0.025026 + dx2y2 : 0.023859 + dxy : 0.027074 + f0 : 0.001127 f : 0.007819 + f+1 : 0.001303 + f-1 : 0.001017 + f+2 : 0.001084 + f-2 : 0.000749 + f+3 : 0.001144 + f-3 : 0.001395 + 9 S s : 6.000582 s : 6.000582 + pz : 3.492031 p : 10.518379 + px : 3.530249 + py : 3.496099 + dz2 : 0.025857 d : 0.129413 + dxz : 0.024762 + dyz : 0.026200 + dx2y2 : 0.027906 + dxy : 0.024688 + f0 : 0.000844 f : 0.007372 + f+1 : 0.001206 + f-1 : 0.001364 + f+2 : 0.000864 + f-2 : 0.000792 + f+3 : 0.001265 + f-3 : 0.001036 + 10 S s : 5.993402 s : 5.993402 + pz : 3.534101 p : 10.578140 + px : 3.481718 + py : 3.562322 + dz2 : 0.025044 d : 0.130916 + dxz : 0.029706 + dyz : 0.028475 + dx2y2 : 0.021100 + dxy : 0.026592 + f0 : 0.001174 f : 0.007984 + f+1 : 0.001220 + f-1 : 0.001256 + f+2 : 0.001125 + f-2 : 0.000920 + f+3 : 0.000975 + f-3 : 0.001315 + 11 S s : 5.920447 s : 5.920447 + pz : 3.642924 p : 10.427030 + px : 3.127137 + py : 3.656970 + dz2 : 0.020049 d : 0.130533 + dxz : 0.031821 + dyz : 0.011256 + dx2y2 : 0.040616 + dxy : 0.026790 + f0 : 0.001108 f : 0.010496 + f+1 : 0.001844 + f-1 : 0.000600 + f+2 : 0.001555 + f-2 : 0.000734 + f+3 : 0.002638 + f-3 : 0.002016 + 12 S s : 5.888800 s : 5.888800 + pz : 3.313008 p : 10.253262 + px : 3.512833 + py : 3.427420 + dz2 : 0.032520 d : 0.139264 + dxz : 0.028127 + dyz : 0.034107 + dx2y2 : 0.023918 + dxy : 0.020591 + f0 : 0.001708 f : 0.010933 + f+1 : 0.001697 + f-1 : 0.002132 + f+2 : 0.001386 + f-2 : 0.001829 + f+3 : 0.000932 + f-3 : 0.001249 + 13 C s : 3.255188 s : 3.255188 + pz : 0.801518 p : 2.685625 + px : 0.971313 + py : 0.912793 + dz2 : 0.031932 d : 0.143515 + dxz : 0.026781 + dyz : 0.043839 + dx2y2 : 0.019901 + dxy : 0.021063 + f0 : 0.001986 f : 0.008552 + f+1 : 0.001128 + f-1 : 0.001030 + f+2 : 0.001450 + f-2 : 0.001080 + f+3 : 0.000903 + f-3 : 0.000976 + 14 C s : 3.408805 s : 3.408805 + pz : 0.845290 p : 2.374736 + px : 0.901345 + py : 0.628101 + dz2 : 0.037032 d : 0.144303 + dxz : 0.023878 + dyz : 0.042209 + dx2y2 : 0.017134 + dxy : 0.024050 + f0 : 0.001982 f : 0.009617 + f+1 : 0.001323 + f-1 : 0.001924 + f+2 : 0.001245 + f-2 : 0.001142 + f+3 : 0.001177 + f-3 : 0.000824 + 15 C s : 3.436794 s : 3.436794 + pz : 0.629376 p : 2.349808 + px : 0.883318 + py : 0.837114 + dz2 : 0.032607 d : 0.137651 + dxz : 0.034474 + dyz : 0.025292 + dx2y2 : 0.023951 + dxy : 0.021327 + f0 : 0.001806 f : 0.009429 + f+1 : 0.001353 + f-1 : 0.001051 + f+2 : 0.001043 + f-2 : 0.001916 + f+3 : 0.001480 + f-3 : 0.000780 + 16 C s : 3.412507 s : 3.412507 + pz : 0.692244 p : 2.407488 + px : 0.937242 + py : 0.778002 + dz2 : 0.034523 d : 0.144478 + dxz : 0.024380 + dyz : 0.042560 + dx2y2 : 0.019804 + dxy : 0.023212 + f0 : 0.002001 f : 0.009587 + f+1 : 0.001131 + f-1 : 0.001758 + f+2 : 0.001477 + f-2 : 0.001066 + f+3 : 0.001500 + f-3 : 0.000654 + 17 C s : 3.324048 s : 3.324048 + pz : 0.834939 p : 2.282641 + px : 0.854206 + py : 0.593496 + dz2 : 0.037621 d : 0.141900 + dxz : 0.024193 + dyz : 0.036934 + dx2y2 : 0.020534 + dxy : 0.022618 + f0 : 0.002175 f : 0.009668 + f+1 : 0.001233 + f-1 : 0.001353 + f+2 : 0.001680 + f-2 : 0.001179 + f+3 : 0.001009 + f-3 : 0.001038 + 18 C s : 3.246669 s : 3.246669 + pz : 0.923365 p : 2.461687 + px : 0.648503 + py : 0.889818 + dz2 : 0.026294 d : 0.145902 + dxz : 0.032355 + dyz : 0.016203 + dx2y2 : 0.035361 + dxy : 0.035689 + f0 : 0.000643 f : 0.008334 + f+1 : 0.001053 + f-1 : 0.001403 + f+2 : 0.001542 + f-2 : 0.001155 + f+3 : 0.001351 + f-3 : 0.001187 + 19 C s : 3.452345 s : 3.452345 + pz : 0.820420 p : 2.478529 + px : 0.796322 + py : 0.861787 + dz2 : 0.025978 d : 0.143278 + dxz : 0.032560 + dyz : 0.019070 + dx2y2 : 0.032615 + dxy : 0.033054 + f0 : 0.001145 f : 0.009658 + f+1 : 0.000879 + f-1 : 0.001478 + f+2 : 0.001763 + f-2 : 0.001450 + f+3 : 0.001566 + f-3 : 0.001378 + 20 C s : 3.412554 s : 3.412554 + pz : 0.837668 p : 2.412639 + px : 0.840699 + py : 0.734272 + dz2 : 0.022990 d : 0.141702 + dxz : 0.030906 + dyz : 0.016704 + dx2y2 : 0.034776 + dxy : 0.036325 + f0 : 0.000928 f : 0.009644 + f+1 : 0.001079 + f-1 : 0.001327 + f+2 : 0.001720 + f-2 : 0.001275 + f+3 : 0.002024 + f-3 : 0.001291 + 21 C s : 3.349821 s : 3.349821 + pz : 0.709848 p : 2.293674 + px : 0.761001 + py : 0.822825 + dz2 : 0.032819 d : 0.134580 + dxz : 0.032392 + dyz : 0.030490 + dx2y2 : 0.021129 + dxy : 0.017751 + f0 : 0.001369 f : 0.009263 + f+1 : 0.001918 + f-1 : 0.001606 + f+2 : 0.000973 + f-2 : 0.001325 + f+3 : 0.000904 + f-3 : 0.001169 + 22 C s : 3.379663 s : 3.379663 + pz : 0.680191 p : 2.385172 + px : 0.909928 + py : 0.795053 + dz2 : 0.035299 d : 0.141512 + dxz : 0.024040 + dyz : 0.035246 + dx2y2 : 0.022511 + dxy : 0.024416 + f0 : 0.002064 f : 0.009634 + f+1 : 0.000989 + f-1 : 0.001342 + f+2 : 0.001834 + f-2 : 0.001168 + f+3 : 0.001030 + f-3 : 0.001207 + 23 C s : 3.419939 s : 3.419939 + pz : 0.562324 p : 2.333526 + px : 0.850544 + py : 0.920658 + dz2 : 0.034052 d : 0.134665 + dxz : 0.038356 + dyz : 0.020633 + dx2y2 : 0.018111 + dxy : 0.023513 + f0 : 0.001190 f : 0.009369 + f+1 : 0.002533 + f-1 : 0.001019 + f+2 : 0.001112 + f-2 : 0.001269 + f+3 : 0.001135 + f-3 : 0.001112 + 24 C s : 3.281669 s : 3.281669 + pz : 0.910816 p : 2.531095 + px : 0.740792 + py : 0.879486 + dz2 : 0.012408 d : 0.146992 + dxz : 0.019719 + dyz : 0.028188 + dx2y2 : 0.045634 + dxy : 0.041042 + f0 : 0.001003 f : 0.009468 + f+1 : 0.000893 + f-1 : 0.000962 + f+2 : 0.001006 + f-2 : 0.001167 + f+3 : 0.002164 + f-3 : 0.002272 + 25 C s : 3.221820 s : 3.221820 + pz : 0.943823 p : 2.837537 + px : 0.965967 + py : 0.927746 + dz2 : 0.028643 d : 0.085115 + dxz : 0.020798 + dyz : 0.017295 + dx2y2 : 0.011261 + dxy : 0.007118 + f0 : 0.001714 f : 0.006847 + f+1 : 0.000989 + f-1 : 0.000858 + f+2 : 0.001239 + f-2 : 0.001011 + f+3 : 0.000513 + f-3 : 0.000523 + 26 H s : 0.880328 s : 0.880328 + pz : 0.004005 p : 0.021901 + px : 0.005503 + py : 0.012393 + 27 C s : 3.380304 s : 3.380304 + pz : 0.965379 p : 2.349287 + px : 0.874392 + py : 0.509515 + dz2 : 0.010171 d : 0.136793 + dxz : 0.023022 + dyz : 0.018848 + dx2y2 : 0.040988 + dxy : 0.043765 + f0 : 0.001463 f : 0.009389 + f+1 : 0.000598 + f-1 : 0.000873 + f+2 : 0.000988 + f-2 : 0.001040 + f+3 : 0.003052 + f-3 : 0.001376 + 28 C s : 3.264670 s : 3.264670 + pz : 0.937070 p : 2.848689 + px : 0.978369 + py : 0.933249 + dz2 : 0.016218 d : 0.086354 + dxz : 0.008137 + dyz : 0.027830 + dx2y2 : 0.015892 + dxy : 0.018276 + f0 : 0.001236 f : 0.006876 + f+1 : 0.000571 + f-1 : 0.000927 + f+2 : 0.001382 + f-2 : 0.000647 + f+3 : 0.000953 + f-3 : 0.001159 + 29 H s : 0.878061 s : 0.878061 + pz : 0.010852 p : 0.021922 + px : 0.004857 + py : 0.006213 + 30 C s : 3.390114 s : 3.390114 + pz : 0.795029 p : 2.318415 + px : 0.945390 + py : 0.577996 + dz2 : 0.031403 d : 0.134814 + dxz : 0.019820 + dyz : 0.038867 + dx2y2 : 0.021593 + dxy : 0.023132 + f0 : 0.001319 f : 0.009357 + f+1 : 0.000855 + f-1 : 0.002404 + f+2 : 0.001363 + f-2 : 0.001258 + f+3 : 0.001073 + f-3 : 0.001085 + 31 C s : 3.469700 s : 3.469700 + pz : 1.002519 p : 2.432280 + px : 0.819968 + py : 0.609793 + dz2 : 0.008948 d : 0.136282 + dxz : 0.021697 + dyz : 0.021365 + dx2y2 : 0.042069 + dxy : 0.042204 + f0 : 0.001251 f : 0.009289 + f+1 : 0.000892 + f-1 : 0.000708 + f+2 : 0.000916 + f-2 : 0.001168 + f+3 : 0.002008 + f-3 : 0.002345 + 32 C s : 3.314970 s : 3.314970 + pz : 0.996307 p : 2.930730 + px : 0.978092 + py : 0.956331 + dz2 : 0.024414 d : 0.088050 + dxz : 0.023062 + dyz : 0.021657 + dx2y2 : 0.007081 + dxy : 0.011836 + f0 : 0.001272 f : 0.006687 + f+1 : 0.001554 + f-1 : 0.001153 + f+2 : 0.000842 + f-2 : 0.000748 + f+3 : 0.000650 + f-3 : 0.000466 + 33 H s : 0.906742 s : 0.906742 + pz : 0.004719 p : 0.022114 + px : 0.007698 + py : 0.009697 + 34 C s : 3.160331 s : 3.160331 + pz : 0.752249 p : 2.474016 + px : 0.854892 + py : 0.866875 + dz2 : 0.029335 d : 0.139006 + dxz : 0.034411 + dyz : 0.033840 + dx2y2 : 0.024169 + dxy : 0.017251 + f0 : 0.001388 f : 0.009316 + f+1 : 0.001917 + f-1 : 0.001719 + f+2 : 0.001023 + f-2 : 0.001326 + f+3 : 0.000795 + f-3 : 0.001147 + 35 C s : 3.257822 s : 3.257822 + pz : 0.935914 p : 2.888635 + px : 0.983763 + py : 0.968958 + dz2 : 0.025057 d : 0.081138 + dxz : 0.009710 + dyz : 0.014653 + dx2y2 : 0.019890 + dxy : 0.011828 + f0 : 0.000886 f : 0.006754 + f+1 : 0.000897 + f-1 : 0.000979 + f+2 : 0.000859 + f-2 : 0.000977 + f+3 : 0.000968 + f-3 : 0.001186 + 36 H s : 0.871052 s : 0.871052 + pz : 0.012588 p : 0.022244 + px : 0.004479 + py : 0.005178 + 37 C s : 3.159812 s : 3.159812 + pz : 0.867028 p : 2.581403 + px : 0.868731 + py : 0.845643 + dz2 : 0.033359 d : 0.143031 + dxz : 0.035594 + dyz : 0.030646 + dx2y2 : 0.025063 + dxy : 0.018370 + f0 : 0.001924 f : 0.009461 + f+1 : 0.001593 + f-1 : 0.000838 + f+2 : 0.001173 + f-2 : 0.001830 + f+3 : 0.001470 + f-3 : 0.000633 + 38 C s : 3.292896 s : 3.292896 + pz : 0.800437 p : 2.620060 + px : 1.003691 + py : 0.815932 + dz2 : 0.032883 d : 0.142363 + dxz : 0.022257 + dyz : 0.045432 + dx2y2 : 0.017820 + dxy : 0.023970 + f0 : 0.001602 f : 0.008497 + f+1 : 0.001089 + f-1 : 0.001658 + f+2 : 0.001431 + f-2 : 0.000738 + f+3 : 0.001380 + f-3 : 0.000599 + 39 C s : 3.151392 s : 3.151392 + pz : 0.829006 p : 2.583484 + px : 0.877701 + py : 0.876776 + dz2 : 0.037483 d : 0.142589 + dxz : 0.030862 + dyz : 0.032410 + dx2y2 : 0.024873 + dxy : 0.016961 + f0 : 0.001583 f : 0.009318 + f+1 : 0.001680 + f-1 : 0.001673 + f+2 : 0.001114 + f-2 : 0.001254 + f+3 : 0.000858 + f-3 : 0.001156 + 40 C s : 3.288822 s : 3.288822 + pz : 1.094272 p : 3.061739 + px : 0.996671 + py : 0.970797 + dz2 : 0.007717 d : 0.047817 + dxz : 0.006044 + dyz : 0.011249 + dx2y2 : 0.014738 + dxy : 0.008068 + f0 : 0.000134 f : 0.003069 + f+1 : 0.000357 + f-1 : 0.000646 + f+2 : 0.000214 + f-2 : 0.000720 + f+3 : 0.000313 + f-3 : 0.000683 + 41 H s : 0.817318 s : 0.817318 + pz : 0.008142 p : 0.022049 + px : 0.004893 + py : 0.009014 + 42 H s : 0.869912 s : 0.869912 + pz : 0.005054 p : 0.021166 + px : 0.010541 + py : 0.005570 + 43 H s : 0.783919 s : 0.783919 + pz : 0.010591 p : 0.021971 + px : 0.005085 + py : 0.006294 + 44 C s : 3.278317 s : 3.278317 + pz : 0.946394 p : 2.464310 + px : 0.620773 + py : 0.897143 + dz2 : 0.016828 d : 0.145169 + dxz : 0.028362 + dyz : 0.019135 + dx2y2 : 0.043054 + dxy : 0.037791 + f0 : 0.000635 f : 0.008411 + f+1 : 0.000822 + f-1 : 0.001525 + f+2 : 0.001260 + f-2 : 0.000863 + f+3 : 0.001135 + f-3 : 0.002170 + 45 C s : 3.290458 s : 3.290458 + pz : 0.923795 p : 3.045168 + px : 1.080932 + py : 1.040441 + dz2 : 0.008839 d : 0.047555 + dxz : 0.015859 + dyz : 0.014891 + dx2y2 : 0.002688 + dxy : 0.005278 + f0 : 0.000897 f : 0.003084 + f+1 : 0.000696 + f-1 : 0.000761 + f+2 : 0.000118 + f-2 : 0.000115 + f+3 : 0.000341 + f-3 : 0.000157 + 46 H s : 0.861692 s : 0.861692 + pz : 0.004814 p : 0.021244 + px : 0.007260 + py : 0.009170 + 47 H s : 0.839173 s : 0.839173 + pz : 0.005446 p : 0.021252 + px : 0.010687 + py : 0.005119 + 48 H s : 0.835691 s : 0.835691 + pz : 0.007433 p : 0.021970 + px : 0.005215 + py : 0.009322 + 49 C s : 3.201140 s : 3.201140 + pz : 0.869839 p : 2.454242 + px : 0.735912 + py : 0.848491 + dz2 : 0.006306 d : 0.141065 + dxz : 0.022327 + dyz : 0.027101 + dx2y2 : 0.039941 + dxy : 0.045390 + f0 : 0.001371 f : 0.009423 + f+1 : 0.000567 + f-1 : 0.000754 + f+2 : 0.001054 + f-2 : 0.001117 + f+3 : 0.003334 + f-3 : 0.001227 + 50 C s : 3.248526 s : 3.248526 + pz : 0.802580 p : 2.560752 + px : 0.884451 + py : 0.873721 + dz2 : 0.034448 d : 0.141365 + dxz : 0.032082 + dyz : 0.032730 + dx2y2 : 0.025497 + dxy : 0.016608 + f0 : 0.001429 f : 0.009424 + f+1 : 0.002067 + f-1 : 0.001716 + f+2 : 0.001155 + f-2 : 0.001068 + f+3 : 0.001094 + f-3 : 0.000896 + 51 C s : 3.231648 s : 3.231648 + pz : 0.938361 p : 2.829610 + px : 0.938082 + py : 0.953167 + dz2 : 0.011259 d : 0.085705 + dxz : 0.021589 + dyz : 0.010580 + dx2y2 : 0.017984 + dxy : 0.024294 + f0 : 0.000795 f : 0.006846 + f+1 : 0.000274 + f-1 : 0.001311 + f+2 : 0.001060 + f-2 : 0.001182 + f+3 : 0.001201 + f-3 : 0.001024 + 52 H s : 0.873765 s : 0.873765 + pz : 0.007253 p : 0.021971 + px : 0.008246 + py : 0.006472 + 53 C s : 3.196118 s : 3.196118 + pz : 0.923568 p : 2.817298 + px : 0.973064 + py : 0.920666 + dz2 : 0.027327 d : 0.085078 + dxz : 0.022029 + dyz : 0.020342 + dx2y2 : 0.010409 + dxy : 0.004970 + f0 : 0.001612 f : 0.006820 + f+1 : 0.001233 + f-1 : 0.001151 + f+2 : 0.000810 + f-2 : 0.000953 + f+3 : 0.000493 + f-3 : 0.000568 + 54 H s : 0.883733 s : 0.883733 + pz : 0.004191 p : 0.021924 + px : 0.005020 + py : 0.012714 + 55 C s : 3.243726 s : 3.243726 + pz : 1.016663 p : 2.913691 + px : 0.903861 + py : 0.993166 + dz2 : 0.006947 d : 0.087585 + dxz : 0.007651 + dyz : 0.018373 + dx2y2 : 0.024659 + dxy : 0.029956 + f0 : 0.001154 f : 0.006893 + f+1 : 0.000587 + f-1 : 0.000740 + f+2 : 0.000736 + f-2 : 0.000612 + f+3 : 0.002096 + f-3 : 0.000969 + 56 H s : 0.901010 s : 0.901010 + pz : 0.005139 p : 0.021903 + px : 0.011273 + py : 0.005491 + 57 C s : 3.222776 s : 3.222776 + pz : 0.926483 p : 2.822108 + px : 0.972554 + py : 0.923071 + dz2 : 0.015179 d : 0.084173 + dxz : 0.013605 + dyz : 0.027690 + dx2y2 : 0.011914 + dxy : 0.015784 + f0 : 0.001434 f : 0.006807 + f+1 : 0.000937 + f-1 : 0.000650 + f+2 : 0.000995 + f-2 : 0.000891 + f+3 : 0.000829 + f-3 : 0.001071 + 58 H s : 0.886421 s : 0.886421 + pz : 0.009609 p : 0.021920 + px : 0.006356 + py : 0.005954 + 59 C s : 3.430761 s : 3.430761 + pz : 0.866076 p : 2.425702 + px : 0.809560 + py : 0.750065 + dz2 : 0.018113 d : 0.140845 + dxz : 0.029352 + dyz : 0.017705 + dx2y2 : 0.035733 + dxy : 0.039943 + f0 : 0.000951 f : 0.009594 + f+1 : 0.000751 + f-1 : 0.001451 + f+2 : 0.001708 + f-2 : 0.000981 + f+3 : 0.001238 + f-3 : 0.002514 + 60 C s : 3.132016 s : 3.132016 + pz : 0.810904 p : 2.505731 + px : 0.906428 + py : 0.788399 + dz2 : 0.026918 d : 0.138418 + dxz : 0.028579 + dyz : 0.043919 + dx2y2 : 0.016983 + dxy : 0.022020 + f0 : 0.000838 f : 0.009306 + f+1 : 0.001535 + f-1 : 0.003021 + f+2 : 0.000906 + f-2 : 0.001018 + f+3 : 0.000904 + f-3 : 0.001085 + 61 C s : 3.099340 s : 3.099340 + pz : 0.858341 p : 2.529078 + px : 0.762307 + py : 0.908430 + dz2 : 0.030554 d : 0.142634 + dxz : 0.043975 + dyz : 0.023895 + dx2y2 : 0.021743 + dxy : 0.022468 + f0 : 0.001162 f : 0.009554 + f+1 : 0.002967 + f-1 : 0.001035 + f+2 : 0.000988 + f-2 : 0.001261 + f+3 : 0.001033 + f-3 : 0.001109 + 62 C s : 3.292142 s : 3.292142 + pz : 1.073081 p : 3.102514 + px : 1.007061 + py : 1.022373 + dz2 : 0.003689 d : 0.049858 + dxz : 0.006368 + dyz : 0.016623 + dx2y2 : 0.017761 + dxy : 0.005417 + f0 : 0.000296 f : 0.003124 + f+1 : -0.000007 + f-1 : 0.000909 + f+2 : -0.000047 + f-2 : 0.000484 + f+3 : 0.000524 + f-3 : 0.000966 + 63 H s : 0.869664 s : 0.869664 + pz : 0.009100 p : 0.021028 + px : 0.004620 + py : 0.007308 + 64 H s : 0.828503 s : 0.828503 + pz : 0.004743 p : 0.022319 + px : 0.011829 + py : 0.005747 + 65 H s : 0.816697 s : 0.816697 + pz : 0.009674 p : 0.021633 + px : 0.004681 + py : 0.007277 + 66 C s : 3.322156 s : 3.322156 + pz : 0.984035 p : 2.899081 + px : 0.882060 + py : 1.032986 + dz2 : 0.027944 d : 0.084496 + dxz : 0.017933 + dyz : 0.017044 + dx2y2 : 0.007356 + dxy : 0.014221 + f0 : 0.001659 f : 0.006906 + f+1 : 0.001219 + f-1 : 0.000749 + f+2 : 0.000885 + f-2 : 0.001333 + f+3 : 0.000395 + f-3 : 0.000666 + 67 H s : 0.906071 s : 0.906071 + pz : 0.004081 p : 0.021799 + px : 0.010548 + py : 0.007170 + 68 C s : 3.366061 s : 3.366061 + pz : 0.881162 p : 2.409687 + px : 0.799953 + py : 0.728572 + dz2 : 0.015863 d : 0.141994 + dxz : 0.026213 + dyz : 0.019782 + dx2y2 : 0.038535 + dxy : 0.041601 + f0 : 0.000991 f : 0.009615 + f+1 : 0.000676 + f-1 : 0.001388 + f+2 : 0.001528 + f-2 : 0.000922 + f+3 : 0.001225 + f-3 : 0.002885 + 69 C s : 3.257889 s : 3.257889 + pz : 0.835781 p : 2.570965 + px : 0.899020 + py : 0.836164 + dz2 : 0.032576 d : 0.142566 + dxz : 0.022001 + dyz : 0.040070 + dx2y2 : 0.021978 + dxy : 0.025941 + f0 : 0.001356 f : 0.009505 + f+1 : 0.000807 + f-1 : 0.002597 + f+2 : 0.001153 + f-2 : 0.001323 + f+3 : 0.001287 + f-3 : 0.000982 + 70 C s : 3.254402 s : 3.254402 + pz : 0.775023 p : 2.496467 + px : 0.919028 + py : 0.802416 + dz2 : 0.029813 d : 0.144189 + dxz : 0.023356 + dyz : 0.044180 + dx2y2 : 0.026557 + dxy : 0.020283 + f0 : 0.001396 f : 0.009480 + f+1 : 0.000896 + f-1 : 0.002375 + f+2 : 0.001006 + f-2 : 0.001509 + f+3 : 0.000953 + f-3 : 0.001345 + 71 C s : 3.106979 s : 3.106979 + pz : 0.856393 p : 2.603157 + px : 0.842419 + py : 0.904345 + dz2 : 0.030754 d : 0.143385 + dxz : 0.040991 + dyz : 0.025577 + dx2y2 : 0.024643 + dxy : 0.021420 + f0 : 0.002131 f : 0.009484 + f+1 : 0.001466 + f-1 : 0.000820 + f+2 : 0.001123 + f-2 : 0.001863 + f+3 : 0.001179 + f-3 : 0.000904 + 72 C s : 3.133360 s : 3.133360 + pz : 0.892164 p : 2.562157 + px : 0.807696 + py : 0.862297 + dz2 : 0.008594 d : 0.143335 + dxz : 0.023758 + dyz : 0.024708 + dx2y2 : 0.038655 + dxy : 0.047620 + f0 : 0.001305 f : 0.009500 + f+1 : 0.000697 + f-1 : 0.000794 + f+2 : 0.001004 + f-2 : 0.001155 + f+3 : 0.003239 + f-3 : 0.001305 + 73 C s : 3.235739 s : 3.235739 + pz : 0.949345 p : 2.821803 + px : 0.929729 + py : 0.942729 + dz2 : 0.020978 d : 0.084125 + dxz : 0.011112 + dyz : 0.013251 + dx2y2 : 0.020904 + dxy : 0.017880 + f0 : 0.000363 f : 0.006808 + f+1 : 0.001028 + f-1 : 0.001421 + f+2 : 0.001150 + f-2 : 0.000980 + f+3 : 0.000977 + f-3 : 0.000888 + 74 H s : 0.884019 s : 0.884019 + pz : 0.004489 p : 0.021879 + px : 0.012193 + py : 0.005197 + 75 C s : 3.316321 s : 3.316321 + pz : 0.893742 p : 2.918901 + px : 1.038491 + py : 0.986668 + dz2 : 0.027639 d : 0.084428 + dxz : 0.006712 + dyz : 0.015552 + dx2y2 : 0.016778 + dxy : 0.017747 + f0 : 0.000710 f : 0.006665 + f+1 : 0.000375 + f-1 : 0.001720 + f+2 : 0.000853 + f-2 : 0.000872 + f+3 : 0.000831 + f-3 : 0.001304 + 76 H s : 0.882495 s : 0.882495 + pz : 0.012991 p : 0.022008 + px : 0.004996 + py : 0.004022 + 77 C s : 3.314231 s : 3.314231 + pz : 1.025882 p : 2.887430 + px : 0.902767 + py : 0.958780 + dz2 : 0.005590 d : 0.082935 + dxz : 0.010360 + dyz : 0.015775 + dx2y2 : 0.018354 + dxy : 0.032856 + f0 : 0.001230 f : 0.006881 + f+1 : 0.000460 + f-1 : 0.000779 + f+2 : 0.000860 + f-2 : 0.000519 + f+3 : 0.002100 + f-3 : 0.000934 + 78 H s : 0.911864 s : 0.911864 + pz : 0.005344 p : 0.021824 + px : 0.010121 + py : 0.006359 + 79 C s : 3.435499 s : 3.435499 + pz : 0.875308 p : 2.323118 + px : 0.834735 + py : 0.613075 + dz2 : 0.031561 d : 0.134471 + dxz : 0.023145 + dyz : 0.034251 + dx2y2 : 0.021583 + dxy : 0.023931 + f0 : 0.001525 f : 0.009356 + f+1 : 0.000859 + f-1 : 0.002112 + f+2 : 0.001037 + f-2 : 0.001679 + f+3 : 0.001053 + f-3 : 0.001092 + 80 C s : 3.115707 s : 3.115707 + pz : 0.822191 p : 2.490186 + px : 0.835348 + py : 0.832647 + dz2 : 0.032577 d : 0.137662 + dxz : 0.037985 + dyz : 0.024755 + dx2y2 : 0.021367 + dxy : 0.020977 + f0 : 0.001971 f : 0.009521 + f+1 : 0.001420 + f-1 : 0.001065 + f+2 : 0.000989 + f-2 : 0.001959 + f+3 : 0.001485 + f-3 : 0.000632 + 81 C s : 3.272510 s : 3.272510 + pz : 0.956736 p : 2.929312 + px : 0.998611 + py : 0.973965 + dz2 : 0.018286 d : 0.087019 + dxz : 0.019461 + dyz : 0.030542 + dx2y2 : 0.009682 + dxy : 0.009047 + f0 : 0.000807 f : 0.006770 + f+1 : 0.001408 + f-1 : 0.002028 + f+2 : 0.000592 + f-2 : 0.000510 + f+3 : 0.000556 + f-3 : 0.000869 + 82 H s : 0.898733 s : 0.898733 + pz : 0.006203 p : 0.022082 + px : 0.005696 + py : 0.010183 + 83 C s : 3.228228 s : 3.228228 + pz : 0.961734 p : 2.831099 + px : 0.936463 + py : 0.932903 + dz2 : 0.011093 d : 0.085352 + dxz : 0.021342 + dyz : 0.011199 + dx2y2 : 0.022382 + dxy : 0.019335 + f0 : 0.000735 f : 0.006857 + f+1 : 0.000881 + f-1 : 0.000765 + f+2 : 0.001454 + f-2 : 0.000784 + f+3 : 0.001380 + f-3 : 0.000859 + 84 H s : 0.877384 s : 0.877384 + pz : 0.007889 p : 0.021974 + px : 0.004391 + py : 0.009694 + 85 C s : 3.433059 s : 3.433059 + pz : 0.753976 p : 2.370281 + px : 0.924994 + py : 0.691310 + dz2 : 0.033011 d : 0.135895 + dxz : 0.024744 + dyz : 0.039136 + dx2y2 : 0.019336 + dxy : 0.019668 + f0 : 0.001016 f : 0.009235 + f+1 : 0.001487 + f-1 : 0.002784 + f+2 : 0.000883 + f-2 : 0.000998 + f+3 : 0.000888 + f-3 : 0.001178 + 86 C s : 3.263342 s : 3.263342 + pz : 0.964737 p : 2.977237 + px : 0.989423 + py : 1.023076 + dz2 : 0.016482 d : 0.092149 + dxz : 0.014610 + dyz : 0.033307 + dx2y2 : 0.017332 + dxy : 0.010419 + f0 : 0.001208 f : 0.007014 + f+1 : 0.000699 + f-1 : 0.001362 + f+2 : 0.001094 + f-2 : 0.000930 + f+3 : 0.000477 + f-3 : 0.001244 + 87 H s : 0.823050 s : 0.823050 + pz : 0.007949 p : 0.022344 + px : 0.004801 + py : 0.009595 + 88 C s : 3.304374 s : 3.304374 + pz : 0.896278 p : 2.886314 + px : 1.008332 + py : 0.981705 + dz2 : 0.019866 d : 0.082758 + dxz : 0.011444 + dyz : 0.016695 + dx2y2 : 0.017341 + dxy : 0.017412 + f0 : 0.000647 f : 0.006870 + f+1 : 0.000579 + f-1 : 0.001440 + f+2 : 0.000785 + f-2 : 0.001209 + f+3 : 0.000863 + f-3 : 0.001348 + 89 H s : 0.914118 s : 0.914118 + pz : 0.011629 p : 0.021954 + px : 0.006326 + py : 0.003999 + 90 C s : 3.112695 s : 3.112695 + pz : 0.812563 p : 2.580094 + px : 0.895573 + py : 0.871958 + dz2 : 0.038284 d : 0.141411 + dxz : 0.021174 + dyz : 0.034964 + dx2y2 : 0.018834 + dxy : 0.028155 + f0 : 0.001365 f : 0.009490 + f+1 : 0.000753 + f-1 : 0.002697 + f+2 : 0.001117 + f-2 : 0.001388 + f+3 : 0.001244 + f-3 : 0.000926 + 91 C s : 3.235314 s : 3.235314 + pz : 0.884098 p : 2.510239 + px : 0.765501 + py : 0.860640 + dz2 : 0.030606 d : 0.143304 + dxz : 0.042882 + dyz : 0.029488 + dx2y2 : 0.021267 + dxy : 0.019060 + f0 : 0.001084 f : 0.009429 + f+1 : 0.002907 + f-1 : 0.001162 + f+2 : 0.001102 + f-2 : 0.001068 + f+3 : 0.001244 + f-3 : 0.000860 + 92 C s : 3.141785 s : 3.141785 + pz : 0.877459 p : 2.505902 + px : 0.802795 + py : 0.825649 + dz2 : 0.012948 d : 0.143391 + dxz : 0.022994 + dyz : 0.023839 + dx2y2 : 0.036481 + dxy : 0.047129 + f0 : 0.001082 f : 0.009495 + f+1 : 0.000895 + f-1 : 0.000913 + f+2 : 0.000903 + f-2 : 0.001427 + f+3 : 0.001888 + f-3 : 0.002387 + 93 C s : 3.161983 s : 3.161983 + pz : 0.796604 p : 2.559385 + px : 0.916494 + py : 0.846288 + dz2 : 0.039379 d : 0.141446 + dxz : 0.024146 + dyz : 0.035657 + dx2y2 : 0.022709 + dxy : 0.019556 + f0 : 0.000877 f : 0.009247 + f+1 : 0.001530 + f-1 : 0.003070 + f+2 : 0.000909 + f-2 : 0.000857 + f+3 : 0.000758 + f-3 : 0.001245 + 94 C s : 3.330413 s : 3.330413 + pz : 0.933849 p : 2.910798 + px : 0.965265 + py : 1.011684 + dz2 : 0.014999 d : 0.086673 + dxz : 0.031797 + dyz : 0.012384 + dx2y2 : 0.016990 + dxy : 0.010503 + f0 : 0.001379 f : 0.006893 + f+1 : 0.001063 + f-1 : 0.000604 + f+2 : 0.000878 + f-2 : 0.001129 + f+3 : 0.001361 + f-3 : 0.000479 + 95 H s : 0.901665 s : 0.901665 + pz : 0.008847 p : 0.021761 + px : 0.008177 + py : 0.004737 + 96 C s : 3.189871 s : 3.189871 + pz : 0.813488 p : 2.413667 + px : 0.862675 + py : 0.737504 + dz2 : 0.030107 d : 0.142517 + dxz : 0.020724 + dyz : 0.043439 + dx2y2 : 0.024896 + dxy : 0.023352 + f0 : 0.001521 f : 0.009550 + f+1 : 0.000690 + f-1 : 0.002338 + f+2 : 0.001020 + f-2 : 0.001784 + f+3 : 0.001077 + f-3 : 0.001120 + 97 C s : 3.279066 s : 3.279066 + pz : 0.935672 p : 3.082811 + px : 1.052695 + py : 1.094444 + dz2 : 0.010518 d : 0.048795 + dxz : 0.009400 + dyz : 0.018519 + dx2y2 : 0.008565 + dxy : 0.001793 + f0 : 0.000885 f : 0.003084 + f+1 : 0.000564 + f-1 : 0.000486 + f+2 : 0.000432 + f-2 : 0.000308 + f+3 : 0.000389 + f-3 : 0.000020 + 98 H s : 0.833267 s : 0.833267 + pz : 0.006479 p : 0.021483 + px : 0.005340 + py : 0.009664 + 99 H s : 0.869551 s : 0.869551 + pz : 0.007577 p : 0.022922 + px : 0.005626 + py : 0.009718 +100 H s : 0.867217 s : 0.867217 + pz : 0.004585 p : 0.021086 + px : 0.011781 + py : 0.004720 +101 C s : 3.221698 s : 3.221698 + pz : 1.022947 p : 2.898607 + px : 0.909390 + py : 0.966269 + dz2 : 0.006653 d : 0.086857 + dxz : 0.008584 + dyz : 0.017952 + dx2y2 : 0.032211 + dxy : 0.021457 + f0 : 0.001082 f : 0.006880 + f+1 : 0.000440 + f-1 : 0.000901 + f+2 : 0.000481 + f-2 : 0.000997 + f+3 : 0.001497 + f-3 : 0.001483 +102 H s : 0.801640 s : 0.801640 + pz : 0.005391 p : 0.023008 + px : 0.013331 + py : 0.004286 +103 C s : 3.356017 s : 3.356017 + pz : 1.059753 p : 3.118841 + px : 0.999142 + py : 1.059946 + dz2 : 0.003735 d : 0.048398 + dxz : 0.011704 + dyz : 0.010218 + dx2y2 : 0.013154 + dxy : 0.009587 + f0 : 0.000282 f : 0.003038 + f+1 : 0.000053 + f-1 : 0.000691 + f+2 : 0.000056 + f-2 : 0.000510 + f+3 : 0.000815 + f-3 : 0.000630 +104 H s : 0.826088 s : 0.826088 + pz : 0.009448 p : 0.022800 + px : 0.004692 + py : 0.008660 +105 H s : 0.879502 s : 0.879502 + pz : 0.009419 p : 0.021177 + px : 0.005059 + py : 0.006700 +106 H s : 0.834992 s : 0.834992 + pz : 0.005099 p : 0.021707 + px : 0.009807 + py : 0.006801 +107 C s : 3.307400 s : 3.307400 + pz : 1.032890 p : 3.076592 + px : 1.017048 + py : 1.026654 + dz2 : 0.011612 d : 0.048198 + dxz : 0.009376 + dyz : 0.009444 + dx2y2 : 0.008602 + dxy : 0.009165 + f0 : 0.000315 f : 0.003096 + f+1 : 0.000586 + f-1 : 0.000162 + f+2 : 0.000465 + f-2 : 0.001151 + f+3 : 0.000261 + f-3 : 0.000156 +108 H s : 0.837326 s : 0.837326 + pz : 0.005940 p : 0.021176 + px : 0.008131 + py : 0.007105 +109 H s : 0.842148 s : 0.842148 + pz : 0.008957 p : 0.021021 + px : 0.006445 + py : 0.005619 +110 H s : 0.860402 s : 0.860402 + pz : 0.005508 p : 0.021349 + px : 0.006623 + py : 0.009219 +111 C s : 3.092387 s : 3.092387 + pz : 0.824728 p : 2.549740 + px : 0.895744 + py : 0.829268 + dz2 : 0.034808 d : 0.142663 + dxz : 0.028031 + dyz : 0.041539 + dx2y2 : 0.019148 + dxy : 0.019138 + f0 : 0.001104 f : 0.009371 + f+1 : 0.001319 + f-1 : 0.002951 + f+2 : 0.000947 + f-2 : 0.000943 + f+3 : 0.000816 + f-3 : 0.001290 +112 C s : 3.268287 s : 3.268287 + pz : 1.075090 p : 3.043742 + px : 0.923075 + py : 1.045577 + dz2 : 0.003983 d : 0.048978 + dxz : 0.013913 + dyz : 0.008321 + dx2y2 : 0.011025 + dxy : 0.011736 + f0 : 0.000606 f : 0.003115 + f+1 : 0.000045 + f-1 : 0.000474 + f+2 : 0.000227 + f-2 : 0.000243 + f+3 : 0.000900 + f-3 : 0.000619 +113 H s : 0.852409 s : 0.852409 + pz : 0.007144 p : 0.021116 + px : 0.004612 + py : 0.009360 +114 H s : 0.844630 s : 0.844630 + pz : 0.011192 p : 0.021439 + px : 0.004767 + py : 0.005480 +115 H s : 0.868509 s : 0.868509 + pz : 0.004991 p : 0.021196 + px : 0.008923 + py : 0.007282 +116 C s : 3.277940 s : 3.277940 + pz : 1.066055 p : 3.068819 + px : 1.071378 + py : 0.931385 + dz2 : 0.006130 d : 0.049991 + dxz : 0.002273 + dyz : 0.019060 + dx2y2 : 0.005409 + dxy : 0.017119 + f0 : 0.000497 f : 0.003123 + f+1 : 0.000349 + f-1 : 0.000355 + f+2 : 0.000362 + f-2 : 0.000103 + f+3 : 0.000863 + f-3 : 0.000594 +117 H s : 0.849198 s : 0.849198 + pz : 0.010787 p : 0.021003 + px : 0.005239 + py : 0.004977 +118 H s : 0.852519 s : 0.852519 + pz : 0.007268 p : 0.020903 + px : 0.006713 + py : 0.006922 +119 H s : 0.861115 s : 0.861115 + pz : 0.004661 p : 0.021230 + px : 0.010998 + py : 0.005570 +120 C s : 3.300952 s : 3.300952 + pz : 0.908692 p : 3.072929 + px : 1.051236 + py : 1.113002 + dz2 : 0.011982 d : 0.048333 + dxz : 0.010444 + dyz : 0.015672 + dx2y2 : 0.007654 + dxy : 0.002581 + f0 : 0.000795 f : 0.003066 + f+1 : 0.000651 + f-1 : 0.000617 + f+2 : 0.000261 + f-2 : 0.000270 + f+3 : 0.000193 + f-3 : 0.000279 +121 H s : 0.871346 s : 0.871346 + pz : 0.004595 p : 0.021067 + px : 0.011401 + py : 0.005071 +122 H s : 0.838604 s : 0.838604 + pz : 0.008123 p : 0.021713 + px : 0.006162 + py : 0.007428 +123 H s : 0.799800 s : 0.799800 + pz : 0.005637 p : 0.021946 + px : 0.004657 + py : 0.011652 +124 C s : 3.186369 s : 3.186369 + pz : 0.845821 p : 2.495011 + px : 0.882396 + py : 0.766794 + dz2 : 0.028526 d : 0.137485 + dxz : 0.023838 + dyz : 0.042712 + dx2y2 : 0.019987 + dxy : 0.022421 + f0 : 0.001342 f : 0.009489 + f+1 : 0.000790 + f-1 : 0.002617 + f+2 : 0.001291 + f-2 : 0.001328 + f+3 : 0.001030 + f-3 : 0.001091 +125 C s : 3.201356 s : 3.201356 + pz : 0.976197 p : 2.937269 + px : 0.986867 + py : 0.974205 + dz2 : 0.023083 d : 0.086784 + dxz : 0.016062 + dyz : 0.024983 + dx2y2 : 0.011362 + dxy : 0.011295 + f0 : 0.001242 f : 0.006909 + f+1 : 0.000723 + f-1 : 0.001764 + f+2 : 0.000922 + f-2 : 0.000981 + f+3 : 0.000766 + f-3 : 0.000510 +126 H s : 0.863311 s : 0.863311 + pz : 0.005184 p : 0.022124 + px : 0.005550 + py : 0.011391 +127 C s : 3.175100 s : 3.175100 + pz : 0.924583 p : 2.503491 + px : 0.799465 + py : 0.779443 + dz2 : 0.009346 d : 0.138043 + dxz : 0.025107 + dyz : 0.023330 + dx2y2 : 0.042753 + dxy : 0.037507 + f0 : 0.001397 f : 0.009540 + f+1 : 0.000513 + f-1 : 0.000870 + f+2 : 0.000997 + f-2 : 0.001215 + f+3 : 0.003352 + f-3 : 0.001197 +128 C s : 3.225186 s : 3.225186 + pz : 0.913226 p : 2.832790 + px : 0.988091 + py : 0.931473 + dz2 : 0.020039 d : 0.085224 + dxz : 0.006191 + dyz : 0.024579 + dx2y2 : 0.012863 + dxy : 0.021552 + f0 : 0.001159 f : 0.006809 + f+1 : 0.000437 + f-1 : 0.001206 + f+2 : 0.001067 + f-2 : 0.000788 + f+3 : 0.001524 + f-3 : 0.000628 +129 H s : 0.882507 s : 0.882507 + pz : 0.011946 p : 0.021890 + px : 0.005101 + py : 0.004844 +130 C s : 3.194092 s : 3.194092 + pz : 0.840949 p : 2.422493 + px : 0.787373 + py : 0.794171 + dz2 : 0.008833 d : 0.140115 + dxz : 0.025094 + dyz : 0.025252 + dx2y2 : 0.044167 + dxy : 0.036770 + f0 : 0.001150 f : 0.009571 + f+1 : 0.000881 + f-1 : 0.000824 + f+2 : 0.001015 + f-2 : 0.001417 + f+3 : 0.002026 + f-3 : 0.002259 +131 C s : 3.381568 s : 3.381568 + pz : 1.019488 p : 2.870945 + px : 0.937273 + py : 0.914184 + dz2 : 0.011515 d : 0.085175 + dxz : 0.012076 + dyz : 0.011940 + dx2y2 : 0.015459 + dxy : 0.034186 + f0 : 0.000793 f : 0.006984 + f+1 : 0.000950 + f-1 : 0.000976 + f+2 : 0.000914 + f-2 : 0.000522 + f+3 : 0.001369 + f-3 : 0.001460 +132 H s : 0.924354 s : 0.924354 + pz : 0.004987 p : 0.021908 + px : 0.008416 + py : 0.008506 +133 C s : 3.242280 s : 3.242280 + pz : 0.927872 p : 2.828470 + px : 0.979135 + py : 0.921462 + dz2 : 0.014313 d : 0.084507 + dxz : 0.012274 + dyz : 0.034327 + dx2y2 : 0.008484 + dxy : 0.015109 + f0 : 0.001213 f : 0.006798 + f+1 : 0.001126 + f-1 : 0.001224 + f+2 : 0.001158 + f-2 : 0.000185 + f+3 : 0.001376 + f-3 : 0.000517 +134 H s : 0.888658 s : 0.888658 + pz : 0.008994 p : 0.021885 + px : 0.005080 + py : 0.007811 +135 C s : 3.111461 s : 3.111461 + pz : 0.787090 p : 2.557017 + px : 0.907586 + py : 0.862341 + dz2 : 0.035516 d : 0.144536 + dxz : 0.022413 + dyz : 0.038187 + dx2y2 : 0.025286 + dxy : 0.023133 + f0 : 0.001581 f : 0.009549 + f+1 : 0.000733 + f-1 : 0.002219 + f+2 : 0.001224 + f-2 : 0.001580 + f+3 : 0.000797 + f-3 : 0.001415 +136 C s : 3.320863 s : 3.320863 + pz : 1.046793 p : 3.058459 + px : 1.047679 + py : 0.963987 + dz2 : 0.007063 d : 0.048062 + dxz : 0.011128 + dyz : 0.009137 + dx2y2 : 0.008834 + dxy : 0.011900 + f0 : 0.000028 f : 0.003092 + f+1 : 0.000140 + f-1 : 0.000661 + f+2 : 0.000660 + f-2 : 0.001034 + f+3 : 0.000110 + f-3 : 0.000458 +137 H s : 0.845068 s : 0.845068 + pz : 0.008319 p : 0.021051 + px : 0.007945 + py : 0.004787 +138 H s : 0.838252 s : 0.838252 + pz : 0.006350 p : 0.021138 + px : 0.008455 + py : 0.006333 +139 H s : 0.852939 s : 0.852939 + pz : 0.006960 p : 0.021356 + px : 0.006030 + py : 0.008366 +140 C s : 3.244287 s : 3.244287 + pz : 1.069759 p : 3.043842 + px : 0.957334 + py : 1.016748 + dz2 : 0.002636 d : 0.047953 + dxz : 0.015373 + dyz : 0.006717 + dx2y2 : 0.014758 + dxy : 0.008469 + f0 : 0.000372 f : 0.003056 + f+1 : 0.000525 + f-1 : 0.000099 + f+2 : 0.000206 + f-2 : 0.000703 + f+3 : 0.000725 + f-3 : 0.000426 +141 H s : 0.862217 s : 0.862217 + pz : 0.006983 p : 0.021049 + px : 0.007726 + py : 0.006340 +142 H s : 0.855765 s : 0.855765 + pz : 0.009967 p : 0.021238 + px : 0.006321 + py : 0.004950 +143 H s : 0.844623 s : 0.844623 + pz : 0.006449 p : 0.022187 + px : 0.004869 + py : 0.010869 +144 C s : 3.349059 s : 3.349059 + pz : 0.896224 p : 2.870868 + px : 0.986559 + py : 0.988085 + dz2 : 0.022426 d : 0.085364 + dxz : 0.008618 + dyz : 0.017741 + dx2y2 : 0.015251 + dxy : 0.021329 + f0 : 0.000599 f : 0.006930 + f+1 : 0.000434 + f-1 : 0.001663 + f+2 : 0.000954 + f-2 : 0.001037 + f+3 : 0.001229 + f-3 : 0.001013 +145 H s : 0.918456 s : 0.918456 + pz : 0.011928 p : 0.021881 + px : 0.006039 + py : 0.003914 +146 C s : 3.325253 s : 3.325253 + pz : 1.079327 p : 3.101137 + px : 0.975694 + py : 1.046116 + dz2 : 0.008670 d : 0.048587 + dxz : 0.009023 + dyz : 0.009279 + dx2y2 : 0.011692 + dxy : 0.009924 + f0 : 0.000063 f : 0.003039 + f+1 : 0.000683 + f-1 : 0.000144 + f+2 : 0.001282 + f-2 : 0.000337 + f+3 : 0.000125 + f-3 : 0.000404 +147 H s : 0.819753 s : 0.819753 + pz : 0.009198 p : 0.022193 + px : 0.004966 + py : 0.008030 +148 H s : 0.808608 s : 0.808608 + pz : 0.007372 p : 0.022644 + px : 0.010613 + py : 0.004659 +149 H s : 0.882674 s : 0.882674 + pz : 0.005956 p : 0.021218 + px : 0.004639 + py : 0.010622 +150 C s : 3.275507 s : 3.275507 + pz : 0.993652 p : 3.060337 + px : 0.982930 + py : 1.083755 + dz2 : 0.011742 d : 0.049765 + dxz : 0.005998 + dyz : 0.015325 + dx2y2 : 0.008524 + dxy : 0.008175 + f0 : 0.000505 f : 0.003113 + f+1 : 0.000461 + f-1 : 0.000101 + f+2 : 0.001021 + f-2 : 0.000748 + f+3 : 0.000066 + f-3 : 0.000211 +151 H s : 0.834493 s : 0.834493 + pz : 0.006723 p : 0.021631 + px : 0.004803 + py : 0.010105 +152 H s : 0.845967 s : 0.845967 + pz : 0.005212 p : 0.021127 + px : 0.010773 + py : 0.005142 +153 H s : 0.861152 s : 0.861152 + pz : 0.008144 p : 0.021131 + px : 0.005082 + py : 0.007904 +154 C s : 3.252912 s : 3.252912 + pz : 0.996237 p : 3.053286 + px : 1.069720 + py : 0.987329 + dz2 : 0.014717 d : 0.049232 + dxz : 0.008017 + dyz : 0.005047 + dx2y2 : 0.007731 + dxy : 0.013720 + f0 : 0.000300 f : 0.003096 + f+1 : 0.000228 + f-1 : 0.000811 + f+2 : 0.000405 + f-2 : 0.000614 + f+3 : 0.000440 + f-3 : 0.000300 +155 H s : 0.853073 s : 0.853073 + pz : 0.004764 p : 0.021040 + px : 0.010821 + py : 0.005456 +156 H s : 0.865224 s : 0.865224 + pz : 0.010662 p : 0.021216 + px : 0.005771 + py : 0.004783 +157 H s : 0.848699 s : 0.848699 + pz : 0.005876 p : 0.021921 + px : 0.006594 + py : 0.009451 +158 C s : 3.272587 s : 3.272587 + pz : 1.046265 p : 3.047000 + px : 0.935323 + py : 1.065412 + dz2 : 0.009490 d : 0.048488 + dxz : 0.011535 + dyz : 0.004989 + dx2y2 : 0.012543 + dxy : 0.009931 + f0 : 0.000209 f : 0.003079 + f+1 : 0.000653 + f-1 : 0.000354 + f+2 : 0.000655 + f-2 : 0.000233 + f+3 : 0.000359 + f-3 : 0.000615 +159 H s : 0.840743 s : 0.840743 + pz : 0.004809 p : 0.022229 + px : 0.004785 + py : 0.012635 +160 H s : 0.853304 s : 0.853304 + pz : 0.010472 p : 0.021057 + px : 0.004790 + py : 0.005794 +161 H s : 0.867050 s : 0.867050 + pz : 0.006833 p : 0.021153 + px : 0.009440 + py : 0.004880 +162 C s : 3.266068 s : 3.266068 + pz : 1.015260 p : 3.059033 + px : 1.058222 + py : 0.985551 + dz2 : 0.014333 d : 0.047016 + dxz : 0.003928 + dyz : 0.006236 + dx2y2 : 0.012364 + dxy : 0.010156 + f0 : 0.000539 f : 0.003053 + f+1 : 0.000244 + f-1 : 0.000694 + f+2 : 0.000303 + f-2 : 0.000222 + f+3 : 0.000714 + f-3 : 0.000336 +163 H s : 0.822363 s : 0.822363 + pz : 0.005236 p : 0.022440 + px : 0.006581 + py : 0.010623 +164 H s : 0.850128 s : 0.850128 + pz : 0.004590 p : 0.021267 + px : 0.011761 + py : 0.004916 +165 H s : 0.868366 s : 0.868366 + pz : 0.011996 p : 0.021522 + px : 0.004907 + py : 0.004619 +166 C s : 3.213729 s : 3.213729 + pz : 0.990913 p : 2.928431 + px : 0.898581 + py : 1.038936 + dz2 : 0.019600 d : 0.085360 + dxz : 0.027915 + dyz : 0.017601 + dx2y2 : 0.008422 + dxy : 0.011822 + f0 : 0.001017 f : 0.006926 + f+1 : 0.002016 + f-1 : 0.001001 + f+2 : 0.000676 + f-2 : 0.000839 + f+3 : 0.000524 + f-3 : 0.000852 +167 H s : 0.858764 s : 0.858764 + pz : 0.005516 p : 0.022519 + px : 0.011003 + py : 0.006000 +168 C s : 3.272882 s : 3.272882 + pz : 0.895282 p : 3.041260 + px : 1.084125 + py : 1.061853 + dz2 : 0.005997 d : 0.047902 + dxz : 0.018512 + dyz : 0.017203 + dx2y2 : 0.003546 + dxy : 0.002643 + f0 : 0.000989 f : 0.003108 + f+1 : 0.000797 + f-1 : 0.000868 + f+2 : -0.000062 + f-2 : -0.000036 + f+3 : 0.000342 + f-3 : 0.000211 +169 H s : 0.858445 s : 0.858445 + pz : 0.005801 p : 0.021234 + px : 0.005113 + py : 0.010320 +170 H s : 0.839900 s : 0.839900 + pz : 0.005397 p : 0.021273 + px : 0.010866 + py : 0.005011 +171 H s : 0.837324 s : 0.837324 + pz : 0.005885 p : 0.021807 + px : 0.007417 + py : 0.008505 +172 C s : 3.346691 s : 3.346691 + pz : 0.959758 p : 2.910972 + px : 0.920978 + py : 1.030236 + dz2 : 0.016470 d : 0.086199 + dxz : 0.032390 + dyz : 0.016606 + dx2y2 : 0.012842 + dxy : 0.007890 + f0 : 0.000999 f : 0.006920 + f+1 : 0.001845 + f-1 : 0.001068 + f+2 : 0.000904 + f-2 : 0.000572 + f+3 : 0.000962 + f-3 : 0.000570 +173 H s : 0.914441 s : 0.914441 + pz : 0.006396 p : 0.021810 + px : 0.010315 + py : 0.005099 +174 C s : 3.233394 s : 3.233394 + pz : 0.958320 p : 2.837386 + px : 0.933672 + py : 0.945394 + dz2 : 0.007622 d : 0.086722 + dxz : 0.020588 + dyz : 0.009754 + dx2y2 : 0.022291 + dxy : 0.026466 + f0 : 0.000892 f : 0.006870 + f+1 : 0.000509 + f-1 : 0.000999 + f+2 : 0.001200 + f-2 : 0.000583 + f+3 : 0.000780 + f-3 : 0.001907 +175 H s : 0.872499 s : 0.872499 + pz : 0.006213 p : 0.021926 + px : 0.005541 + py : 0.010172 +176 C s : 3.260667 s : 3.260667 + pz : 0.985147 p : 2.846919 + px : 0.926890 + py : 0.934882 + dz2 : 0.009324 d : 0.086082 + dxz : 0.020496 + dyz : 0.009581 + dx2y2 : 0.019100 + dxy : 0.027581 + f0 : 0.000821 f : 0.006868 + f+1 : 0.000451 + f-1 : 0.001191 + f+2 : 0.001266 + f-2 : 0.000594 + f+3 : 0.000720 + f-3 : 0.001825 +177 H s : 0.879391 s : 0.879391 + pz : 0.006158 p : 0.021920 + px : 0.006464 + py : 0.009298 +178 C s : 3.259614 s : 3.259614 + pz : 1.066541 p : 3.064242 + px : 0.925629 + py : 1.072072 + dz2 : 0.008572 d : 0.048612 + dxz : 0.012324 + dyz : 0.005019 + dx2y2 : 0.005470 + dxy : 0.017227 + f0 : 0.000408 f : 0.003114 + f+1 : 0.000359 + f-1 : 0.000418 + f+2 : 0.000288 + f-2 : 0.000290 + f+3 : 0.000864 + f-3 : 0.000487 +179 H s : 0.852483 s : 0.852483 + pz : 0.006944 p : 0.021222 + px : 0.006151 + py : 0.008128 +180 H s : 0.831185 s : 0.831185 + pz : 0.011204 p : 0.021341 + px : 0.004537 + py : 0.005600 +181 H s : 0.864520 s : 0.864520 + pz : 0.004635 p : 0.021318 + px : 0.007262 + py : 0.009421 +182 C s : 3.296774 s : 3.296774 + pz : 1.092065 p : 3.098512 + px : 1.035948 + py : 0.970499 + dz2 : 0.005705 d : 0.047490 + dxz : 0.004613 + dyz : 0.014000 + dx2y2 : 0.015921 + dxy : 0.007251 + f0 : 0.000111 f : 0.003072 + f+1 : 0.000238 + f-1 : 0.000776 + f+2 : 0.000393 + f-2 : 0.000475 + f+3 : 0.000411 + f-3 : 0.000668 +183 H s : 0.825773 s : 0.825773 + pz : 0.008386 p : 0.021707 + px : 0.004583 + py : 0.008738 +184 H s : 0.848236 s : 0.848236 + pz : 0.004951 p : 0.021340 + px : 0.011718 + py : 0.004671 +185 H s : 0.862979 s : 0.862979 + pz : 0.009372 p : 0.020823 + px : 0.005660 + py : 0.005791 +186 C s : 3.278129 s : 3.278129 + pz : 0.959145 p : 3.065906 + px : 1.073107 + py : 1.033654 + dz2 : 0.010999 d : 0.049358 + dxz : 0.016143 + dyz : 0.011358 + dx2y2 : 0.004055 + dxy : 0.006803 + f0 : 0.000858 f : 0.003134 + f+1 : 0.000416 + f-1 : 0.000465 + f+2 : 0.000418 + f-2 : 0.000620 + f+3 : 0.000320 + f-3 : 0.000036 +187 H s : 0.845433 s : 0.845433 + pz : 0.007134 p : 0.021158 + px : 0.006844 + py : 0.007180 +188 H s : 0.857336 s : 0.857336 + pz : 0.006787 p : 0.021023 + px : 0.009313 + py : 0.004922 +189 H s : 0.854905 s : 0.854905 + pz : 0.004526 p : 0.020937 + px : 0.006525 + py : 0.009886 +190 C s : 3.263503 s : 3.263503 + pz : 1.039987 p : 3.056320 + px : 1.065494 + py : 0.950839 + dz2 : 0.010290 d : 0.048817 + dxz : 0.004710 + dyz : 0.009029 + dx2y2 : 0.005628 + dxy : 0.019160 + f0 : 0.000455 f : 0.003082 + f+1 : 0.000309 + f-1 : 0.000531 + f+2 : 0.000232 + f-2 : 0.000362 + f+3 : 0.000400 + f-3 : 0.000792 +191 H s : 0.866980 s : 0.866980 + pz : 0.011241 p : 0.021192 + px : 0.005414 + py : 0.004536 +192 H s : 0.839657 s : 0.839657 + pz : 0.007224 p : 0.022107 + px : 0.008834 + py : 0.006049 +193 H s : 0.850536 s : 0.850536 + pz : 0.004579 p : 0.021055 + px : 0.008877 + py : 0.007599 +194 C s : 3.222230 s : 3.222230 + pz : 0.962379 p : 2.817712 + px : 0.924732 + py : 0.930601 + dz2 : 0.013499 d : 0.084060 + dxz : 0.007887 + dyz : 0.016587 + dx2y2 : 0.030669 + dxy : 0.015418 + f0 : 0.000434 f : 0.006809 + f+1 : 0.000816 + f-1 : 0.001501 + f+2 : 0.000776 + f-2 : 0.000852 + f+3 : 0.000897 + f-3 : 0.001533 +195 H s : 0.884024 s : 0.884024 + pz : 0.004811 p : 0.021882 + px : 0.013019 + py : 0.004051 +196 C s : 3.155805 s : 3.155805 + pz : 0.807368 p : 2.453522 + px : 0.797388 + py : 0.848766 + dz2 : 0.035850 d : 0.138963 + dxz : 0.037403 + dyz : 0.024713 + dx2y2 : 0.017175 + dxy : 0.023821 + f0 : 0.001143 f : 0.009522 + f+1 : 0.002922 + f-1 : 0.001111 + f+2 : 0.000891 + f-2 : 0.001295 + f+3 : 0.001132 + f-3 : 0.001028 +197 C s : 3.278825 s : 3.278825 + pz : 1.040128 p : 3.066946 + px : 1.064728 + py : 0.962090 + dz2 : 0.009119 d : 0.048861 + dxz : 0.013691 + dyz : 0.006346 + dx2y2 : 0.009768 + dxy : 0.009937 + f0 : 0.000165 f : 0.003100 + f+1 : 0.000033 + f-1 : 0.000618 + f+2 : 0.001456 + f-2 : 0.000411 + f+3 : 0.000365 + f-3 : 0.000052 +198 H s : 0.849908 s : 0.849908 + pz : 0.006299 p : 0.021295 + px : 0.004649 + py : 0.010347 +199 H s : 0.854161 s : 0.854161 + pz : 0.006580 p : 0.020952 + px : 0.009868 + py : 0.004504 +200 H s : 0.850403 s : 0.850403 + pz : 0.008013 p : 0.021004 + px : 0.008432 + py : 0.004559 +201 C s : 3.307475 s : 3.307475 + pz : 1.047636 p : 3.073389 + px : 1.072817 + py : 0.952936 + dz2 : 0.003241 d : 0.048388 + dxz : 0.006846 + dyz : 0.016798 + dx2y2 : 0.008937 + dxy : 0.012566 + f0 : 0.000090 f : 0.003115 + f+1 : 0.000047 + f-1 : 0.000671 + f+2 : 0.000920 + f-2 : 0.000285 + f+3 : 0.000606 + f-3 : 0.000496 +202 H s : 0.850465 s : 0.850465 + pz : 0.009403 p : 0.021919 + px : 0.005026 + py : 0.007491 +203 H s : 0.841296 s : 0.841296 + pz : 0.006362 p : 0.021414 + px : 0.010472 + py : 0.004580 +204 H s : 0.859650 s : 0.859650 + pz : 0.007055 p : 0.020667 + px : 0.007737 + py : 0.005875 +205 C s : 3.260810 s : 3.260810 + pz : 0.941127 p : 3.080633 + px : 1.079340 + py : 1.060166 + dz2 : 0.007438 d : 0.050340 + dxz : 0.016249 + dyz : 0.020225 + dx2y2 : 0.001972 + dxy : 0.004457 + f0 : 0.000959 f : 0.003150 + f+1 : 0.000827 + f-1 : 0.000732 + f+2 : 0.000066 + f-2 : 0.000047 + f+3 : 0.000298 + f-3 : 0.000221 +206 H s : 0.876391 s : 0.876391 + pz : 0.006907 p : 0.021570 + px : 0.005395 + py : 0.009269 +207 H s : 0.862448 s : 0.862448 + pz : 0.005568 p : 0.020882 + px : 0.010148 + py : 0.005166 +208 H s : 0.850613 s : 0.850613 + pz : 0.005008 p : 0.021074 + px : 0.007564 + py : 0.008501 + +SPIN + 0 Fes : 0.033310 s : 0.033310 + pz : 0.072658 p : 0.224044 + px : 0.062010 + py : 0.089376 + dz2 : 0.687117 d : 3.483994 + dxz : 0.769575 + dyz : 0.718423 + dx2y2 : 0.623355 + dxy : 0.685523 + f0 : 0.000004 f : 0.000026 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000003 + 1 Fes : 0.060650 s : 0.060650 + pz : 0.093701 p : 0.282061 + px : 0.091612 + py : 0.096748 + dz2 : 0.718019 d : 3.443367 + dxz : 0.690478 + dyz : 0.674343 + dx2y2 : 0.693428 + dxy : 0.667099 + f0 : 0.000002 f : 0.000026 + f+1 : 0.000003 + f-1 : 0.000005 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000006 + 2 Fes : -0.163686 s : -0.163686 + pz : 0.080744 p : 0.254153 + px : 0.106765 + py : 0.066644 + dz2 : 0.689926 d : 3.418968 + dxz : 0.685742 + dyz : 0.677060 + dx2y2 : 0.635626 + dxy : 0.730615 + f0 : 0.000002 f : 0.000025 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000004 + f-3 : 0.000003 + 3 Fes : -0.074773 s : -0.074773 + pz : 0.054397 p : 0.187887 + px : 0.112058 + py : 0.021432 + dz2 : 0.661336 d : 3.407010 + dxz : 0.738990 + dyz : 0.660121 + dx2y2 : 0.717251 + dxy : 0.629312 + f0 : 0.000002 f : 0.000027 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000004 + 4 K s : 0.005458 s : 0.005458 + pz : 0.003709 p : 0.029634 + px : 0.016511 + py : 0.009415 + dz2 : 0.002123 d : 0.041111 + dxz : 0.003457 + dyz : 0.009602 + dx2y2 : 0.015665 + dxy : 0.010265 + 5 S s : 0.008298 s : 0.008298 + pz : 0.228157 p : 0.623056 + px : 0.193260 + py : 0.201638 + dz2 : 0.002389 d : 0.004769 + dxz : 0.000176 + dyz : -0.000180 + dx2y2 : -0.000520 + dxy : 0.002904 + f0 : 0.000534 f : 0.001877 + f+1 : 0.000187 + f-1 : 0.000115 + f+2 : 0.000108 + f-2 : 0.000131 + f+3 : 0.000520 + f-3 : 0.000282 + 6 S s : 0.012104 s : 0.012104 + pz : 0.125156 p : 0.347258 + px : 0.089412 + py : 0.132691 + dz2 : 0.003834 d : 0.013166 + dxz : 0.001255 + dyz : 0.004900 + dx2y2 : 0.001339 + dxy : 0.001839 + f0 : -0.000018 f : 0.000607 + f+1 : 0.000324 + f-1 : -0.000115 + f+2 : 0.000002 + f-2 : 0.000152 + f+3 : 0.000043 + f-3 : 0.000219 + 7 S s : 0.006573 s : 0.006573 + pz : 0.128556 p : 0.242911 + px : 0.004560 + py : 0.109795 + dz2 : 0.002840 d : 0.015226 + dxz : 0.001074 + dyz : 0.001568 + dx2y2 : 0.003706 + dxy : 0.006039 + f0 : -0.000016 f : 0.000575 + f+1 : 0.000009 + f-1 : 0.000093 + f+2 : 0.000047 + f-2 : 0.000140 + f+3 : 0.000231 + f-3 : 0.000070 + 8 S s : 0.009557 s : 0.009557 + pz : 0.210902 p : 0.606185 + px : 0.188004 + py : 0.207280 + dz2 : -0.000682 d : 0.006743 + dxz : 0.003987 + dyz : 0.000808 + dx2y2 : 0.001277 + dxy : 0.001354 + f0 : 0.000341 f : 0.002030 + f+1 : 0.000338 + f-1 : 0.000167 + f+2 : 0.000239 + f-2 : 0.000193 + f+3 : 0.000286 + f-3 : 0.000466 + 9 S s : 0.009118 s : 0.009118 + pz : 0.243084 p : 0.633760 + px : 0.193352 + py : 0.197324 + dz2 : -0.001123 d : 0.004076 + dxz : 0.002318 + dyz : 0.000450 + dx2y2 : -0.000350 + dxy : 0.002781 + f0 : 0.000333 f : 0.001851 + f+1 : 0.000223 + f-1 : 0.000139 + f+2 : 0.000274 + f-2 : 0.000148 + f+3 : 0.000409 + f-3 : 0.000324 + 10 S s : 0.010454 s : 0.010454 + pz : 0.203114 p : 0.584405 + px : 0.186594 + py : 0.194697 + dz2 : 0.001446 d : 0.006780 + dxz : 0.001430 + dyz : -0.000643 + dx2y2 : 0.002561 + dxy : 0.001984 + f0 : 0.000503 f : 0.001891 + f+1 : 0.000264 + f-1 : 0.000186 + f+2 : 0.000170 + f-2 : 0.000036 + f+3 : 0.000248 + f-3 : 0.000484 + 11 S s : 0.008290 s : 0.008290 + pz : 0.120474 p : 0.229814 + px : -0.010407 + py : 0.119747 + dz2 : 0.003105 d : 0.015722 + dxz : 0.001735 + dyz : 0.001443 + dx2y2 : 0.008529 + dxy : 0.000909 + f0 : -0.000019 f : 0.000559 + f+1 : 0.000036 + f-1 : 0.000092 + f+2 : 0.000190 + f-2 : -0.000052 + f+3 : 0.000036 + f-3 : 0.000276 + 12 S s : 0.015723 s : 0.015723 + pz : 0.032486 p : 0.260793 + px : 0.145960 + py : 0.082347 + dz2 : 0.000287 d : 0.013266 + dxz : 0.002660 + dyz : 0.005590 + dx2y2 : 0.001622 + dxy : 0.003107 + f0 : 0.000153 f : 0.000344 + f+1 : 0.000022 + f-1 : 0.000088 + f+2 : 0.000073 + f-2 : 0.000009 + f+3 : -0.000074 + f-3 : 0.000073 + 13 C s : 0.004967 s : 0.004967 + pz : 0.008054 p : 0.021601 + px : -0.007475 + py : 0.021022 + dz2 : 0.001206 d : 0.006198 + dxz : 0.002000 + dyz : 0.001000 + dx2y2 : 0.001253 + dxy : 0.000738 + f0 : 0.000084 f : 0.000328 + f+1 : 0.000036 + f-1 : 0.000020 + f+2 : 0.000062 + f-2 : 0.000071 + f+3 : 0.000034 + f-3 : 0.000020 + 14 C s : -0.007545 s : -0.007545 + pz : 0.005558 p : 0.029650 + px : 0.026130 + py : -0.002038 + dz2 : 0.000410 d : 0.000884 + dxz : -0.000048 + dyz : 0.000358 + dx2y2 : -0.000007 + dxy : 0.000171 + f0 : -0.000002 f : -0.000049 + f+1 : -0.000020 + f-1 : 0.000022 + f+2 : -0.000012 + f-2 : -0.000002 + f+3 : -0.000014 + f-3 : -0.000021 + 15 C s : 0.000502 s : 0.000502 + pz : 0.001296 p : 0.003462 + px : 0.000750 + py : 0.001416 + dz2 : 0.000353 d : 0.001158 + dxz : 0.000319 + dyz : 0.000073 + dx2y2 : 0.000246 + dxy : 0.000167 + f0 : 0.000015 f : 0.000073 + f+1 : 0.000015 + f-1 : 0.000007 + f+2 : 0.000004 + f-2 : 0.000018 + f+3 : 0.000014 + f-3 : 0.000001 + 16 C s : -0.012239 s : -0.012239 + pz : -0.005105 p : 0.030937 + px : 0.027468 + py : 0.008574 + dz2 : 0.000213 d : 0.000791 + dxz : 0.000101 + dyz : 0.000611 + dx2y2 : 0.000023 + dxy : -0.000158 + f0 : 0.000012 f : -0.000031 + f+1 : -0.000009 + f-1 : 0.000000 + f+2 : 0.000009 + f-2 : 0.000001 + f+3 : -0.000026 + f-3 : -0.000018 + 17 C s : -0.010032 s : -0.010032 + pz : 0.001599 p : 0.036031 + px : 0.026382 + py : 0.008050 + dz2 : 0.000047 d : 0.000900 + dxz : 0.000093 + dyz : 0.000715 + dx2y2 : -0.000036 + dxy : 0.000080 + f0 : -0.000003 f : -0.000082 + f+1 : -0.000019 + f-1 : 0.000003 + f+2 : -0.000012 + f-2 : -0.000012 + f+3 : -0.000019 + f-3 : -0.000020 + 18 C s : 0.006791 s : 0.006791 + pz : -0.011856 p : -0.011048 + px : 0.002747 + py : -0.001939 + dz2 : 0.000273 d : 0.005847 + dxz : 0.002701 + dyz : 0.000353 + dx2y2 : 0.001101 + dxy : 0.001419 + f0 : 0.000040 f : 0.000255 + f+1 : 0.000037 + f-1 : 0.000019 + f+2 : 0.000041 + f-2 : 0.000023 + f+3 : 0.000044 + f-3 : 0.000050 + 19 C s : -0.003043 s : -0.003043 + pz : 0.011328 p : 0.030013 + px : 0.002913 + py : 0.015773 + dz2 : 0.000094 d : 0.000541 + dxz : 0.000190 + dyz : 0.000050 + dx2y2 : 0.000060 + dxy : 0.000147 + f0 : -0.000008 f : -0.000037 + f+1 : -0.000000 + f-1 : -0.000014 + f+2 : -0.000005 + f-2 : -0.000013 + f+3 : -0.000003 + f-3 : 0.000005 + 20 C s : -0.004479 s : -0.004479 + pz : 0.014837 p : 0.021386 + px : 0.002619 + py : 0.003930 + dz2 : 0.000063 d : 0.000511 + dxz : -0.000077 + dyz : -0.000010 + dx2y2 : 0.000301 + dxy : 0.000233 + f0 : -0.000008 f : -0.000043 + f+1 : -0.000002 + f-1 : -0.000013 + f+2 : -0.000011 + f-2 : -0.000005 + f+3 : 0.000003 + f-3 : -0.000006 + 21 C s : -0.003890 s : -0.003890 + pz : 0.002733 p : -0.005361 + px : -0.005680 + py : -0.002414 + dz2 : 0.000389 d : 0.000942 + dxz : 0.000057 + dyz : 0.000200 + dx2y2 : 0.000031 + dxy : 0.000265 + f0 : 0.000006 f : 0.000039 + f+1 : 0.000013 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000008 + f+3 : -0.000002 + f-3 : 0.000002 + 22 C s : -0.003060 s : -0.003060 + pz : 0.002617 p : 0.032616 + px : 0.026664 + py : 0.003335 + dz2 : 0.000183 d : 0.000692 + dxz : 0.000142 + dyz : 0.000494 + dx2y2 : -0.000021 + dxy : -0.000107 + f0 : 0.000008 f : -0.000059 + f+1 : -0.000015 + f-1 : -0.000001 + f+2 : -0.000009 + f-2 : 0.000005 + f+3 : -0.000021 + f-3 : -0.000027 + 23 C s : -0.029675 s : -0.029675 + pz : -0.005596 p : 0.003984 + px : -0.003965 + py : 0.013544 + dz2 : 0.000213 d : 0.001617 + dxz : 0.000561 + dyz : 0.000119 + dx2y2 : 0.000641 + dxy : 0.000083 + f0 : -0.000003 f : 0.000044 + f+1 : 0.000028 + f-1 : 0.000004 + f+2 : 0.000008 + f-2 : 0.000010 + f+3 : -0.000006 + f-3 : 0.000001 + 24 C s : 0.026964 s : 0.026964 + pz : 0.015580 p : 0.034199 + px : 0.013632 + py : 0.004987 + dz2 : 0.000679 d : 0.001697 + dxz : 0.000509 + dyz : 0.000421 + dx2y2 : 0.000071 + dxy : 0.000017 + f0 : 0.000015 f : 0.000042 + f+1 : 0.000000 + f-1 : -0.000008 + f+2 : 0.000017 + f-2 : 0.000000 + f+3 : 0.000013 + f-3 : 0.000005 + 25 C s : -0.002221 s : -0.002221 + pz : -0.001632 p : -0.012614 + px : -0.009143 + py : -0.001839 + dz2 : 0.000439 d : 0.001696 + dxz : 0.000936 + dyz : 0.000183 + dx2y2 : 0.000133 + dxy : 0.000005 + f0 : 0.000014 f : 0.000121 + f+1 : 0.000018 + f-1 : 0.000012 + f+2 : 0.000023 + f-2 : 0.000036 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d : 0.000778 + dxz : 0.000330 + dyz : 0.000046 + dx2y2 : 0.000147 + dxy : 0.000091 + f0 : 0.000002 f : 0.000040 + f+1 : 0.000003 + f-1 : 0.000020 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000005 + 31 C s : -0.028848 s : -0.028848 + pz : 0.005615 p : -0.006957 + px : -0.003873 + py : -0.008700 + dz2 : 0.001163 d : 0.002376 + dxz : 0.000501 + dyz : -0.000034 + dx2y2 : 0.000235 + dxy : 0.000513 + f0 : 0.000013 f : 0.000123 + f+1 : 0.000018 + f-1 : -0.000006 + f+2 : 0.000007 + f-2 : 0.000020 + f+3 : 0.000027 + f-3 : 0.000043 + 32 C s : 0.001021 s : 0.001021 + pz : 0.000013 p : 0.001973 + px : 0.000796 + py : 0.001164 + dz2 : 0.000007 d : 0.000033 + dxz : 0.000062 + dyz : -0.000028 + dx2y2 : 0.000011 + dxy : -0.000019 + f0 : -0.000001 f : -0.000004 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : -0.000002 + f-3 : -0.000001 + 33 H s : -0.000131 s : -0.000131 + pz : 0.000001 p : 0.000012 + px : 0.000006 + py : 0.000006 + 34 C s : 0.000200 s : 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: -0.000002 + f-2 : 0.000000 + f+3 : 0.000007 + f-3 : -0.000002 + 38 C s : 0.011220 s : 0.011220 + pz : -0.002476 p : -0.024152 + px : -0.010944 + py : -0.010732 + dz2 : 0.002920 d : 0.007041 + dxz : 0.001579 + dyz : -0.000031 + dx2y2 : 0.001153 + dxy : 0.001419 + f0 : 0.000065 f : 0.000336 + f+1 : 0.000018 + f-1 : 0.000078 + f+2 : 0.000063 + f-2 : 0.000071 + f+3 : 0.000024 + f-3 : 0.000017 + 39 C s : -0.001909 s : -0.001909 + pz : 0.000770 p : 0.000546 + px : 0.000368 + py : -0.000592 + dz2 : 0.000005 d : 0.000095 + dxz : 0.000005 + dyz : -0.000013 + dx2y2 : 0.000037 + dxy : 0.000061 + f0 : 0.000003 f : 0.000013 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000005 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000002 + 40 C s : -0.002077 s : -0.002077 + pz : -0.000710 p : 0.001953 + px : 0.001319 + py : 0.001343 + dz2 : 0.000187 d : 0.000711 + dxz : 0.000024 + dyz : 0.000091 + dx2y2 : -0.000005 + dxy : 0.000414 + f0 : 0.000001 f : 0.000019 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000003 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: -0.000002 d : 0.000035 + dxz : 0.000010 + dyz : 0.000002 + dx2y2 : 0.000001 + dxy : 0.000024 + f0 : 0.000000 f : 0.000002 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000001 +137 H s : 0.000112 s : 0.000112 + pz : 0.000001 p : 0.000002 + px : 0.000001 + py : 0.000001 +138 H s : 0.000123 s : 0.000123 + pz : 0.000000 p : 0.000000 + px : 0.000000 + py : -0.000000 +139 H s : -0.000019 s : -0.000019 + pz : -0.000000 p : -0.000000 + px : 0.000000 + py : -0.000000 +140 C s : -0.000953 s : -0.000953 + pz : 0.000057 p : -0.000136 + px : -0.000206 + py : 0.000013 + dz2 : 0.000079 d : 0.000235 + dxz : 0.000020 + dyz : 0.000022 + dx2y2 : 0.000084 + dxy : 0.000030 + f0 : 0.000000 f : 0.000009 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000006 + f-3 : 0.000000 +141 H s : 0.000215 s : 0.000215 + pz : 0.000001 p : 0.000001 + px : -0.000001 + py : 0.000001 +142 H s : 0.000070 s : 0.000070 + pz : 0.000001 p : 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0.002579 s : 0.002579 + pz : 0.000050 p : 0.000125 + px : 0.000051 + py : 0.000025 +149 H s : 0.002057 s : 0.002057 + pz : 0.000009 p : 0.000009 + px : 0.000007 + py : -0.000006 +150 C s : -0.000563 s : -0.000563 + pz : -0.000419 p : -0.000822 + px : -0.000160 + py : -0.000242 + dz2 : 0.000007 d : 0.000161 + dxz : 0.000044 + dyz : 0.000061 + dx2y2 : 0.000016 + dxy : 0.000033 + f0 : 0.000001 f : 0.000007 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000001 + f-3 : 0.000001 +151 H s : 0.000254 s : 0.000254 + pz : 0.000001 p : 0.000002 + px : 0.000005 + py : -0.000004 +152 H s : 0.000044 s : 0.000044 + pz : 0.000000 p : 0.000000 + px : 0.000000 + py : -0.000000 +153 H s : 0.000194 s : 0.000194 + pz : -0.000001 p : 0.000001 + px : 0.000001 + py : 0.000000 +154 C s : -0.000140 s : -0.000140 + pz : 0.000191 p : 0.001158 + px : 0.000465 + py : 0.000501 + dz2 : 0.000049 d : 0.000303 + dxz : 0.000086 + dyz : 0.000013 + dx2y2 : 0.000017 + dxy : 0.000138 + f0 : 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: -0.000001 + py : 0.000014 +162 C s : -0.003194 s : -0.003194 + pz : 0.000178 p : 0.003261 + px : 0.001286 + py : 0.001797 + dz2 : 0.000010 d : 0.000249 + dxz : 0.000039 + dyz : 0.000019 + dx2y2 : 0.000086 + dxy : 0.000094 + f0 : -0.000001 f : 0.000006 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000003 + f-3 : -0.000001 +163 H s : 0.005300 s : 0.005300 + pz : 0.000001 p : 0.000242 + px : 0.000156 + py : 0.000086 +164 H s : 0.000907 s : 0.000907 + pz : 0.000001 p : 0.000017 + px : -0.000004 + py : 0.000020 +165 H s : 0.000006 s : 0.000006 + pz : 0.000016 p : 0.000031 + px : 0.000004 + py : 0.000011 +166 C s : 0.002085 s : 0.002085 + pz : -0.002729 p : -0.007772 + px : -0.006844 + py : 0.001801 + dz2 : 0.000025 d : 0.000426 + dxz : 0.000104 + dyz : 0.000226 + dx2y2 : 0.000059 + dxy : 0.000012 + f0 : -0.000000 f : 0.000008 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000004 + f+3 : -0.000001 + f-3 : 0.000001 +167 H s : 0.011184 s : 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H : 0.152280 0.000581 + 27 C : -0.065625 0.007610 + 28 C : -0.105103 -0.000089 + 29 H : 0.154214 0.000478 + 30 C : -0.066648 0.004087 + 31 C : -0.073602 0.020442 + 32 C : -0.102284 0.001854 + 33 H : 0.154672 0.000041 + 34 C : -0.168623 0.000921 + 35 C : -0.076655 0.003082 + 36 H : 0.160813 0.000161 + 37 C : -0.134229 0.003938 + 38 C : -0.313821 0.035740 + 39 C : -0.132476 0.001875 + 40 C : -0.259192 0.007494 + 41 H : 0.139068 0.001619 + 42 H : 0.134335 0.001247 + 43 H : 0.141802 0.001548 + 44 C : -0.301560 0.031563 + 45 C : -0.248917 0.002366 + 46 H : 0.127910 0.000059 + 47 H : 0.139984 0.000065 + 48 H : 0.139024 0.001641 + 49 C : -0.124907 0.004889 + 50 C : -0.115173 0.005660 + 51 C : -0.098219 0.000290 + 52 H : 0.155948 0.000360 + 53 C : -0.103362 0.000353 + 54 H : 0.152657 0.000577 + 55 C : -0.101647 0.001850 + 56 H : 0.147297 0.000270 + 57 C : -0.146571 0.029692 + 58 H : 0.144565 0.000081 + 59 C : -0.098225 0.020936 + 60 C : -0.170460 0.001309 + 61 C : -0.134969 0.004202 + 62 C : -0.261057 0.004949 + 63 H : 0.134778 0.001061 + 64 H : 0.136138 0.000894 + 65 H : 0.138406 0.000754 + 66 C : -0.097070 0.001359 + 67 H : 0.148737 0.000052 + 68 C : -0.091498 0.019876 + 69 C : -0.131715 0.003969 + 70 C : -0.134133 0.006349 + 71 C : -0.138547 0.005305 + 72 C : -0.133017 0.005042 + 73 C : -0.141915 0.019608 + 74 H : 0.146073 0.000039 + 75 C : -0.094182 0.000508 + 76 H : 0.159081 0.000058 + 77 C : -0.103258 0.000637 + 78 H : 0.146622 0.000059 + 79 C : -0.068718 0.011215 + 80 C : -0.174158 0.003641 + 81 C : -0.088431 0.000479 + 82 H : 0.151856 0.000050 + 83 C : -0.102957 0.000258 + 84 H : 0.154439 0.000450 + 85 C : -0.052374 0.003984 + 86 C : -0.103008 0.010400 + 87 H : 0.155458 0.000993 + 88 C : -0.094235 0.003578 + 89 H : 0.146582 0.000059 + 90 C : -0.137009 0.004414 + 91 C : -0.126496 0.005509 + 92 C : -0.136655 0.016936 + 93 C : -0.120844 0.002375 + 94 C : -0.106039 0.000528 + 95 H : 0.148412 0.000045 + 96 C : -0.171402 0.013263 + 97 C : -0.261927 0.002803 + 98 H : 0.138033 0.000886 + 99 H : 0.122591 0.001047 + 100 H : 0.131564 0.000056 + 101 C : -0.090236 0.011952 + 102 H : 0.163781 0.000318 + 103 C : -0.254787 0.005725 + 104 H : 0.136998 0.002845 + 105 H : 0.132405 0.000563 + 106 H : 0.137171 0.000082 + 107 C : -0.257442 0.000094 + 108 H : 0.138654 0.000030 + 109 H : 0.135863 0.000025 + 110 H : 0.127801 0.000000 + 111 C : -0.120194 0.002603 + 112 C : -0.257410 0.001657 + 113 H : 0.134701 0.000103 + 114 H : 0.134436 0.001047 + 115 H : 0.126078 0.000016 + 116 C : -0.274510 0.000365 + 117 H : 0.132614 0.000203 + 118 H : 0.128936 0.000157 + 119 H : 0.125887 0.000004 + 120 C : -0.263326 0.003531 + 121 H : 0.131961 0.000643 + 122 H : 0.136982 0.000153 + 123 H : 0.136819 0.000689 + 124 C : -0.184274 0.003086 + 125 C : -0.103289 0.005364 + 126 H : 0.151768 0.000295 + 127 C : -0.183979 0.003052 + 128 C : -0.107114 -0.000221 + 129 H : 0.152001 0.000434 + 130 C : -0.173999 0.012967 + 131 C : -0.105073 0.011933 + 132 H : 0.145234 0.000346 + 133 C : -0.145486 0.024329 + 134 H : 0.144406 0.000040 + 135 C : -0.135242 0.008242 + 136 C : -0.258143 0.000182 + 137 H : 0.135047 0.000052 + 138 H : 0.137810 0.000088 + 139 H : 0.129262 0.000008 + 140 C : -0.259693 0.001057 + 141 H : 0.134260 0.000192 + 142 H : 0.129742 0.000030 + 143 H : 0.132783 0.000260 + 144 C : -0.109945 0.002262 + 145 H : 0.147592 0.000054 + 146 C : -0.266068 0.006817 + 147 H : 0.131865 0.001899 + 148 H : 0.131456 0.001526 + 149 H : 0.130534 0.000992 + 150 C : -0.263623 0.000435 + 151 H : 0.134217 0.000079 + 152 H : 0.130178 0.000042 + 153 H : 0.133880 0.000137 + 154 C : -0.263780 0.003186 + 155 H : 0.133675 0.000420 + 156 H : 0.127767 0.000091 + 157 H : 0.128354 0.001972 + 158 C : -0.263945 0.003972 + 159 H : 0.128313 0.002054 + 160 H : 0.134024 0.000077 + 161 H : 0.126816 0.000182 + 162 C : -0.245855 0.005374 + 163 H : 0.140182 0.003417 + 164 H : 0.138479 0.000347 + 165 H : 0.129219 0.000209 + 166 C : -0.091478 0.003765 + 167 H : 0.154323 0.000575 + 168 C : -0.251877 0.001860 + 169 H : 0.127647 0.000045 + 170 H : 0.140475 0.000049 + 171 H : 0.138401 0.001397 + 172 C : -0.106260 0.004019 + 173 H : 0.145675 0.000071 + 174 C : -0.099221 0.000383 + 175 H : 0.155961 0.000368 + 176 C : -0.110776 0.000314 + 177 H : 0.153215 0.000478 + 178 C : -0.252740 0.001743 + 179 H : 0.135389 0.000481 + 180 H : 0.140578 0.000531 + 181 H : 0.127791 0.000031 + 182 C : -0.265338 0.001455 + 183 H : 0.134202 0.000005 + 184 H : 0.133776 0.000559 + 185 H : 0.130168 0.000453 + 186 C : -0.267382 0.000467 + 187 H : 0.131519 0.000316 + 188 H : 0.130019 0.000062 + 189 H : 0.130171 0.000089 + 190 C : -0.264340 0.003263 + 191 H : 0.126466 0.000092 + 192 H : 0.129127 0.001897 + 193 H : 0.135059 0.000291 + 194 C : -0.145359 0.019774 + 195 H : 0.145688 0.000064 + 196 C : -0.170814 0.004254 + 197 C : -0.270839 0.000334 + 198 H : 0.129127 0.000021 + 199 H : 0.131447 0.000100 + 200 H : 0.132907 0.000203 + 201 C : -0.265812 0.001631 + 202 H : 0.132812 0.001096 + 203 H : 0.134512 0.000094 + 204 H : 0.128416 0.000337 + 205 C : -0.268686 0.000696 + 206 H : 0.128838 0.000378 + 207 H : 0.128430 0.000048 + 208 H : 0.130508 0.000052 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 Fes : 6.337447 s : 6.337447 + pz : 4.387651 p : 13.338070 + px : 4.467665 + py : 4.482754 + dz2 : 1.295201 d : 6.334761 + dxz : 1.193618 + dyz : 1.232169 + dx2y2 : 1.334464 + dxy : 1.279309 + f0 : 0.000042 f : 0.000262 + f+1 : 0.000037 + f-1 : 0.000041 + f+2 : 0.000024 + f-2 : 0.000013 + f+3 : 0.000062 + f-3 : 0.000044 + 1 Fes : 6.339506 s : 6.339506 + pz : 4.424632 p : 13.325476 + px : 4.491260 + py : 4.409584 + dz2 : 1.251640 d : 6.356941 + dxz : 1.265188 + dyz : 1.287346 + dx2y2 : 1.268750 + dxy : 1.284017 + f0 : 0.000042 f : 0.000254 + f+1 : 0.000032 + f-1 : 0.000032 + f+2 : 0.000039 + f-2 : 0.000017 + f+3 : 0.000048 + f-3 : 0.000045 + 2 Fes : 6.311772 s : 6.311772 + pz : 4.426277 p : 13.329934 + px : 4.421040 + py : 4.482617 + dz2 : 1.274729 d : 6.369828 + dxz : 1.271930 + dyz : 1.284746 + dx2y2 : 1.321074 + dxy : 1.217350 + f0 : 0.000044 f : 0.000259 + f+1 : 0.000036 + f-1 : 0.000038 + f+2 : 0.000032 + f-2 : 0.000023 + f+3 : 0.000046 + f-3 : 0.000040 + 3 Fes : 6.312736 s : 6.312736 + pz : 4.448112 p : 13.364783 + px : 4.432310 + py : 4.484360 + dz2 : 1.300096 d : 6.373791 + dxz : 1.223335 + dyz : 1.291789 + dx2y2 : 1.226998 + dxy : 1.331573 + f0 : 0.000050 f : 0.000293 + f+1 : 0.000042 + f-1 : 0.000038 + f+2 : 0.000023 + f-2 : 0.000037 + f+3 : 0.000050 + f-3 : 0.000052 + 4 K s : 6.099758 s : 6.099758 + pz : 4.091685 p : 12.269555 + px : 4.083711 + py : 4.094159 + dz2 : 0.107817 d : 0.805992 + dxz : 0.180800 + dyz : 0.157883 + dx2y2 : 0.162102 + dxy : 0.197390 + 5 S s : 5.399810 s : 5.399810 + pz : 3.430634 p : 10.261015 + px : 3.428187 + py : 3.402194 + dz2 : 0.043236 d : 0.241176 + dxz : 0.047685 + dyz : 0.049232 + dx2y2 : 0.052185 + dxy : 0.048839 + f0 : 0.003793 f : 0.026842 + f+1 : 0.003821 + f-1 : 0.004141 + f+2 : 0.003047 + f-2 : 0.002606 + f+3 : 0.004402 + f-3 : 0.005032 + 6 S s : 5.327290 s : 5.327290 + pz : 3.244531 p : 10.023832 + px : 3.460451 + py : 3.318850 + dz2 : 0.042017 d : 0.223830 + dxz : 0.046053 + dyz : 0.062197 + dx2y2 : 0.036057 + dxy : 0.037505 + f0 : 0.004125 f : 0.031942 + f+1 : 0.003291 + f-1 : 0.006631 + f+2 : 0.006955 + f-2 : 0.004794 + f+3 : 0.003196 + f-3 : 0.002950 + 7 S s : 5.287316 s : 5.287316 + pz : 3.516622 p : 10.058377 + px : 3.107403 + py : 3.434353 + dz2 : 0.030012 d : 0.216420 + dxz : 0.045315 + dyz : 0.024995 + dx2y2 : 0.061724 + dxy : 0.054375 + f0 : 0.002704 f : 0.028616 + f+1 : 0.003803 + f-1 : 0.002290 + f+2 : 0.004912 + f-2 : 0.002449 + f+3 : 0.006052 + f-3 : 0.006406 + 8 S s : 5.446517 s : 5.446517 + pz : 3.427221 p : 10.296025 + px : 3.436718 + py : 3.432085 + dz2 : 0.043782 d : 0.217657 + dxz : 0.041700 + dyz : 0.041962 + dx2y2 : 0.044990 + dxy : 0.045224 + f0 : 0.003891 f : 0.024605 + f+1 : 0.003715 + f-1 : 0.003148 + f+2 : 0.003215 + f-2 : 0.001885 + f+3 : 0.004694 + f-3 : 0.004056 + 9 S s : 5.461435 s : 5.461435 + pz : 3.420484 p : 10.277939 + px : 3.421929 + py : 3.435527 + dz2 : 0.045779 d : 0.217949 + dxz : 0.039421 + dyz : 0.045094 + dx2y2 : 0.045649 + dxy : 0.042007 + f0 : 0.003570 f : 0.022628 + f+1 : 0.003078 + f-1 : 0.003479 + f+2 : 0.002693 + f-2 : 0.002315 + f+3 : 0.003556 + f-3 : 0.003937 + 10 S s : 5.420393 s : 5.420393 + pz : 3.420351 p : 10.286941 + px : 3.435290 + py : 3.431300 + dz2 : 0.045909 d : 0.228876 + dxz : 0.049965 + dyz : 0.046145 + dx2y2 : 0.041612 + dxy : 0.045246 + f0 : 0.004074 f : 0.024848 + f+1 : 0.004272 + f-1 : 0.003566 + f+2 : 0.002917 + f-2 : 0.002218 + f+3 : 0.004138 + f-3 : 0.003663 + 11 S s : 5.281522 s : 5.281522 + pz : 3.523268 p : 10.055420 + px : 3.048978 + py : 3.483174 + dz2 : 0.031577 d : 0.222795 + dxz : 0.054459 + dyz : 0.017854 + dx2y2 : 0.070677 + dxy : 0.048227 + f0 : 0.002929 f : 0.029290 + f+1 : 0.004349 + f-1 : 0.001511 + f+2 : 0.004511 + f-2 : 0.002572 + f+3 : 0.007067 + f-3 : 0.006353 + 12 S s : 5.314994 s : 5.314994 + pz : 3.246285 p : 10.019834 + px : 3.424707 + py : 3.348843 + dz2 : 0.052176 d : 0.239999 + dxz : 0.045882 + dyz : 0.061109 + dx2y2 : 0.041380 + dxy : 0.039452 + f0 : 0.005370 f : 0.030433 + f+1 : 0.004472 + f-1 : 0.006361 + f+2 : 0.003766 + f-2 : 0.004716 + f+3 : 0.002944 + f-3 : 0.002804 + 13 C s : 2.770050 s : 2.770050 + pz : 1.022222 p : 2.954130 + px : 0.920425 + py : 1.011483 + dz2 : 0.142677 d : 0.555000 + dxz : 0.096738 + dyz : 0.164685 + dx2y2 : 0.076949 + dxy : 0.073952 + f0 : 0.012510 f : 0.051909 + f+1 : 0.006808 + f-1 : 0.008058 + f+2 : 0.008539 + f-2 : 0.006003 + f+3 : 0.004951 + f-3 : 0.005040 + 14 C s : 2.703638 s : 2.703638 + pz : 1.030406 p : 2.829720 + px : 0.835238 + py : 0.964075 + dz2 : 0.139611 d : 0.510821 + dxz : 0.076153 + dyz : 0.159676 + dx2y2 : 0.070167 + dxy : 0.065214 + f0 : 0.012526 f : 0.055800 + f+1 : 0.005112 + f-1 : 0.012359 + f+2 : 0.008831 + f-2 : 0.007248 + f+3 : 0.005087 + f-3 : 0.004638 + 15 C s : 2.696525 s : 2.696525 + pz : 0.940692 p : 2.824989 + px : 0.978321 + py : 0.905976 + dz2 : 0.117784 d : 0.497366 + dxz : 0.125635 + dyz : 0.090461 + dx2y2 : 0.083307 + dxy : 0.080178 + f0 : 0.010891 f : 0.054398 + f+1 : 0.009471 + f-1 : 0.005770 + f+2 : 0.006563 + f-2 : 0.010177 + f+3 : 0.006044 + f-3 : 0.005483 + 16 C s : 2.703074 s : 2.703074 + pz : 0.973299 p : 2.830500 + px : 0.835622 + py : 1.021579 + dz2 : 0.135935 d : 0.511046 + dxz : 0.066782 + dyz : 0.161530 + dx2y2 : 0.072169 + dxy : 0.074630 + f0 : 0.012101 f : 0.055582 + f+1 : 0.005802 + f-1 : 0.011701 + f+2 : 0.009448 + f-2 : 0.006671 + f+3 : 0.004751 + f-3 : 0.005108 + 17 C s : 2.700439 s : 2.700439 + pz : 1.020145 p : 2.832108 + px : 0.866895 + py : 0.945067 + dz2 : 0.132934 d : 0.509372 + dxz : 0.083172 + dyz : 0.145829 + dx2y2 : 0.075352 + dxy : 0.072085 + f0 : 0.012313 f : 0.056130 + f+1 : 0.006616 + f-1 : 0.008988 + f+2 : 0.009960 + f-2 : 0.007753 + f+3 : 0.005349 + f-3 : 0.005149 + 18 C s : 2.768291 s : 2.768291 + pz : 0.963789 p : 2.935846 + px : 0.999011 + py : 0.973045 + dz2 : 0.087274 d : 0.542487 + dxz : 0.119296 + dyz : 0.067166 + dx2y2 : 0.143319 + dxy : 0.125432 + f0 : 0.005235 f : 0.050882 + f+1 : 0.006887 + f-1 : 0.005214 + f+2 : 0.008155 + f-2 : 0.007866 + f+3 : 0.009539 + f-3 : 0.007987 + 19 C s : 2.701811 s : 2.701811 + pz : 0.902871 p : 2.831848 + px : 0.997003 + py : 0.931973 + dz2 : 0.083051 d : 0.507082 + dxz : 0.116319 + dyz : 0.073665 + dx2y2 : 0.115619 + dxy : 0.118428 + f0 : 0.007039 f : 0.055480 + f+1 : 0.006170 + f-1 : 0.006695 + f+2 : 0.009290 + f-2 : 0.007664 + f+3 : 0.009802 + f-3 : 0.008820 + 20 C s : 2.703660 s : 2.703660 + pz : 0.884058 p : 2.825270 + px : 1.031095 + py : 0.910117 + dz2 : 0.073543 d : 0.509313 + dxz : 0.106653 + dyz : 0.070659 + dx2y2 : 0.130243 + dxy : 0.128216 + f0 : 0.005894 f : 0.055733 + f+1 : 0.006492 + f-1 : 0.005947 + f+2 : 0.008337 + f-2 : 0.008096 + f+3 : 0.012438 + f-3 : 0.008528 + 21 C s : 2.688915 s : 2.688915 + pz : 0.979524 p : 2.814853 + px : 0.909231 + py : 0.926097 + dz2 : 0.122577 d : 0.494102 + dxz : 0.115841 + dyz : 0.114916 + dx2y2 : 0.070227 + dxy : 0.070541 + f0 : 0.009242 f : 0.053768 + f+1 : 0.010925 + f-1 : 0.009829 + f+2 : 0.005884 + f-2 : 0.007157 + f+3 : 0.005233 + f-3 : 0.005499 + 22 C s : 2.704529 s : 2.704529 + pz : 0.969294 p : 2.833853 + px : 0.872114 + py : 0.992446 + dz2 : 0.124854 d : 0.511072 + dxz : 0.074650 + dyz : 0.149369 + dx2y2 : 0.080406 + dxy : 0.081793 + f0 : 0.012502 f : 0.055692 + f+1 : 0.006741 + f-1 : 0.008009 + f+2 : 0.009791 + f-2 : 0.007461 + f+3 : 0.005895 + f-3 : 0.005292 + 23 C s : 2.693978 s : 2.693978 + pz : 0.936209 p : 2.824244 + px : 1.001520 + py : 0.886516 + dz2 : 0.126660 d : 0.494010 + dxz : 0.140439 + dyz : 0.070761 + dx2y2 : 0.078754 + dxy : 0.077396 + f0 : 0.006806 f : 0.053862 + f+1 : 0.016236 + f-1 : 0.005611 + f+2 : 0.006639 + f-2 : 0.007942 + f+3 : 0.005386 + f-3 : 0.005242 + 24 C s : 2.710014 s : 2.710014 + pz : 0.845042 p : 2.842589 + px : 0.990940 + py : 1.006607 + dz2 : 0.048946 d : 0.527869 + dxz : 0.075961 + dyz : 0.082575 + dx2y2 : 0.153808 + dxy : 0.166579 + f0 : 0.004128 f : 0.056114 + f+1 : 0.004281 + f-1 : 0.004500 + f+2 : 0.007197 + f-2 : 0.007795 + f+3 : 0.013845 + f-3 : 0.014367 + 25 C s : 2.762181 s : 2.762181 + pz : 1.032476 p : 2.917841 + px : 0.909202 + py : 0.976163 + dz2 : 0.130859 d : 0.384732 + dxz : 0.078584 + dyz : 0.094333 + dx2y2 : 0.050177 + dxy : 0.030780 + f0 : 0.009532 f : 0.042196 + f+1 : 0.005746 + f-1 : 0.007634 + f+2 : 0.007710 + f-2 : 0.007157 + f+3 : 0.002352 + f-3 : 0.002066 + 26 H s : 0.789329 s : 0.789329 + pz : 0.011176 p : 0.058390 + px : 0.014854 + py : 0.032360 + 27 C s : 2.695215 s : 2.695215 + pz : 0.870453 p : 2.822030 + px : 1.011966 + py : 0.939610 + dz2 : 0.041984 d : 0.494210 + dxz : 0.071407 + dyz : 0.061529 + dx2y2 : 0.167446 + dxy : 0.151843 + f0 : 0.004102 f : 0.054171 + f+1 : 0.004446 + f-1 : 0.004398 + f+2 : 0.005579 + f-2 : 0.007167 + f+3 : 0.019409 + f-3 : 0.009071 + 28 C s : 2.761829 s : 2.761829 + pz : 0.980466 p : 2.915787 + px : 0.914376 + py : 1.020945 + dz2 : 0.085393 d : 0.385495 + dxz : 0.033014 + dyz : 0.130170 + dx2y2 : 0.067078 + dxy : 0.069841 + f0 : 0.008042 f : 0.041992 + f+1 : 0.004147 + f-1 : 0.006650 + f+2 : 0.007527 + f-2 : 0.004949 + f+3 : 0.005805 + f-3 : 0.004872 + 29 H s : 0.787335 s : 0.787335 + pz : 0.028302 p : 0.058451 + px : 0.013345 + py : 0.016804 + 30 C s : 2.693539 s : 2.693539 + pz : 0.971805 p : 2.825127 + px : 0.888535 + py : 0.964787 + dz2 : 0.114667 d : 0.493751 + dxz : 0.066958 + dyz : 0.155776 + dx2y2 : 0.079240 + dxy : 0.077111 + f0 : 0.007765 f : 0.054232 + f+1 : 0.005543 + f-1 : 0.015176 + f+2 : 0.005899 + f-2 : 0.007910 + f+3 : 0.005382 + f-3 : 0.006557 + 31 C s : 2.692726 s : 2.692726 + pz : 0.872242 p : 2.827714 + px : 1.002455 + py : 0.953017 + dz2 : 0.040726 d : 0.498905 + dxz : 0.072318 + dyz : 0.067563 + dx2y2 : 0.161913 + dxy : 0.156385 + f0 : 0.004007 f : 0.054257 + f+1 : 0.004624 + f-1 : 0.004276 + f+2 : 0.005975 + f-2 : 0.007442 + f+3 : 0.012967 + f-3 : 0.014967 + 32 C s : 2.746165 s : 2.746165 + pz : 1.023831 p : 2.933588 + px : 0.951123 + py : 0.958634 + dz2 : 0.118160 d : 0.381844 + dxz : 0.095305 + dyz : 0.094631 + dx2y2 : 0.022586 + dxy : 0.051161 + f0 : 0.008384 f : 0.040687 + f+1 : 0.008971 + f-1 : 0.007313 + f+2 : 0.005609 + f-2 : 0.005411 + f+3 : 0.003025 + f-3 : 0.001974 + 33 H s : 0.786076 s : 0.786076 + pz : 0.012883 p : 0.059252 + px : 0.020909 + py : 0.025460 + 34 C s : 2.709175 s : 2.709175 + pz : 1.014729 p : 2.871009 + px : 0.914462 + py : 0.941819 + dz2 : 0.126245 d : 0.531542 + dxz : 0.124234 + dyz : 0.131948 + dx2y2 : 0.079029 + dxy : 0.070086 + f0 : 0.010023 f : 0.056896 + f+1 : 0.011406 + f-1 : 0.010964 + f+2 : 0.006485 + f-2 : 0.007265 + f+3 : 0.005180 + f-3 : 0.005573 + 35 C s : 2.749127 s : 2.749127 + pz : 0.981366 p : 2.910781 + px : 0.961797 + py : 0.967619 + dz2 : 0.107388 d : 0.375754 + dxz : 0.057286 + dyz : 0.072862 + dx2y2 : 0.068813 + dxy : 0.069405 + f0 : 0.005500 f : 0.040992 + f+1 : 0.006334 + f-1 : 0.006083 + f+2 : 0.006070 + f-2 : 0.006962 + f+3 : 0.004768 + f-3 : 0.005277 + 36 H s : 0.779572 s : 0.779572 + pz : 0.033110 p : 0.059615 + px : 0.012433 + py : 0.014072 + 37 C s : 2.711698 s : 2.711698 + pz : 0.989335 p : 2.845214 + px : 0.958440 + py : 0.897440 + dz2 : 0.119429 d : 0.520956 + dxz : 0.142522 + dyz : 0.096419 + dx2y2 : 0.085709 + dxy : 0.076876 + f0 : 0.011960 f : 0.056361 + f+1 : 0.009729 + f-1 : 0.006584 + f+2 : 0.005992 + f-2 : 0.010559 + f+3 : 0.006291 + f-3 : 0.005245 + 38 C s : 2.766674 s : 2.766674 + pz : 1.012876 p : 2.943557 + px : 0.906644 + py : 1.024037 + dz2 : 0.130662 d : 0.551676 + dxz : 0.074945 + dyz : 0.194517 + dx2y2 : 0.073387 + dxy : 0.078165 + f0 : 0.011314 f : 0.051913 + f+1 : 0.005487 + f-1 : 0.011382 + f+2 : 0.008685 + f-2 : 0.005308 + f+3 : 0.004905 + f-3 : 0.004832 + 39 C s : 2.703775 s : 2.703775 + pz : 0.987434 p : 2.848660 + px : 0.921865 + py : 0.939361 + dz2 : 0.133187 d : 0.524234 + dxz : 0.111176 + dyz : 0.123819 + dx2y2 : 0.083134 + dxy : 0.072919 + f0 : 0.009449 f : 0.055806 + f+1 : 0.010997 + f-1 : 0.009850 + f+2 : 0.007626 + f-2 : 0.008173 + f+3 : 0.004653 + f-3 : 0.005059 + 40 C s : 2.821092 s : 2.821092 + pz : 1.064873 p : 3.166191 + px : 1.050920 + py : 1.050399 + dz2 : 0.039679 d : 0.247550 + dxz : 0.032419 + dyz : 0.064413 + dx2y2 : 0.056617 + dxy : 0.054422 + f0 : 0.002225 f : 0.024358 + f+1 : 0.004182 + f-1 : 0.003364 + f+2 : 0.002759 + f-2 : 0.003334 + f+3 : 0.003099 + f-3 : 0.005395 + 41 H s : 0.798296 s : 0.798296 + pz : 0.024679 p : 0.062635 + px : 0.013287 + py : 0.024669 + 42 H s : 0.805091 s : 0.805091 + pz : 0.014427 p : 0.060574 + px : 0.028901 + py : 0.017246 + 43 H s : 0.795320 s : 0.795320 + pz : 0.030612 p : 0.062878 + px : 0.015356 + py : 0.016910 + 44 C s : 2.767226 s : 2.767226 + pz : 0.928756 p : 2.936412 + px : 0.998497 + py : 1.009159 + dz2 : 0.062457 d : 0.546678 + dxz : 0.098460 + dyz : 0.068570 + dx2y2 : 0.170811 + dxy : 0.146380 + f0 : 0.004174 f : 0.051244 + f+1 : 0.005245 + f-1 : 0.004616 + f+2 : 0.007889 + f-2 : 0.006503 + f+3 : 0.008166 + f-3 : 0.014650 + 45 C s : 2.817971 s : 2.817971 + pz : 1.027590 p : 3.158541 + px : 1.069478 + py : 1.061473 + dz2 : 0.060543 d : 0.247863 + dxz : 0.057605 + dyz : 0.069046 + dx2y2 : 0.020283 + dxy : 0.040387 + f0 : 0.005195 f : 0.024543 + f+1 : 0.005619 + f-1 : 0.004620 + f+2 : 0.003618 + f-2 : 0.002276 + f+3 : 0.002103 + f-3 : 0.001112 + 46 H s : 0.811963 s : 0.811963 + pz : 0.012303 p : 0.060127 + px : 0.021529 + py : 0.026295 + 47 H s : 0.798783 s : 0.798783 + pz : 0.014290 p : 0.061232 + px : 0.032293 + py : 0.014649 + 48 H s : 0.797971 s : 0.797971 + pz : 0.019765 p : 0.063005 + px : 0.015332 + py : 0.027907 + 49 C s : 2.710593 s : 2.710593 + pz : 0.830849 p : 2.836157 + px : 0.992893 + py : 1.012415 + dz2 : 0.037094 d : 0.521687 + dxz : 0.076984 + dyz : 0.078287 + dx2y2 : 0.161546 + dxy : 0.167776 + f0 : 0.003963 f : 0.056469 + f+1 : 0.004153 + f-1 : 0.004368 + f+2 : 0.007199 + f-2 : 0.007031 + f+3 : 0.020852 + f-3 : 0.008903 + 50 C s : 2.709301 s : 2.709301 + pz : 1.006805 p : 2.826759 + px : 0.913257 + py : 0.906698 + dz2 : 0.133826 d : 0.523202 + dxz : 0.121436 + dyz : 0.120062 + dx2y2 : 0.077889 + dxy : 0.069990 + f0 : 0.009213 f : 0.055910 + f+1 : 0.011965 + f-1 : 0.009993 + f+2 : 0.007546 + f-2 : 0.007173 + f+3 : 0.005110 + f-3 : 0.004910 + 51 C s : 2.761524 s : 2.761524 + pz : 0.935004 p : 2.910845 + px : 1.002587 + py : 0.973255 + dz2 : 0.042009 d : 0.383751 + dxz : 0.091102 + dyz : 0.052158 + dx2y2 : 0.085596 + dxy : 0.112886 + f0 : 0.005183 f : 0.042099 + f+1 : 0.002958 + f-1 : 0.005268 + f+2 : 0.006558 + f-2 : 0.006224 + f+3 : 0.008144 + f-3 : 0.007764 + 52 H s : 0.785532 s : 0.785532 + pz : 0.019393 p : 0.058520 + px : 0.021692 + py : 0.017435 + 53 C s : 2.763062 s : 2.763062 + pz : 1.043373 p : 2.916421 + px : 0.888789 + py : 0.984260 + dz2 : 0.131212 d : 0.382016 + dxz : 0.074507 + dyz : 0.110321 + dx2y2 : 0.051091 + dxy : 0.014884 + f0 : 0.010494 f : 0.041864 + f+1 : 0.004275 + f-1 : 0.009956 + f+2 : 0.006643 + f-2 : 0.006676 + f+3 : 0.000995 + f-3 : 0.002825 + 54 H s : 0.788955 s : 0.788955 + pz : 0.011708 p : 0.058389 + px : 0.013603 + py : 0.033078 + 55 C s : 2.756257 s : 2.756257 + pz : 0.918629 p : 2.925586 + px : 0.988394 + py : 1.018562 + dz2 : 0.031369 d : 0.378497 + dxz : 0.026097 + dyz : 0.060714 + dx2y2 : 0.123012 + dxy : 0.137306 + f0 : 0.002952 f : 0.041307 + f+1 : 0.003533 + f-1 : 0.004035 + f+2 : 0.005149 + f-2 : 0.004075 + f+3 : 0.013737 + f-3 : 0.007827 + 56 H s : 0.794223 s : 0.794223 + pz : 0.014313 p : 0.058479 + px : 0.029356 + py : 0.014810 + 57 C s : 2.769450 s : 2.769450 + pz : 1.003737 p : 2.949794 + px : 0.910764 + py : 1.035293 + dz2 : 0.078256 d : 0.384666 + dxz : 0.053810 + dyz : 0.133190 + dx2y2 : 0.055057 + dxy : 0.064352 + f0 : 0.009496 f : 0.042660 + f+1 : 0.005431 + f-1 : 0.006416 + f+2 : 0.006291 + f-2 : 0.004496 + f+3 : 0.004966 + f-3 : 0.005564 + 58 H s : 0.797010 s : 0.797010 + pz : 0.025301 p : 0.058425 + px : 0.016865 + py : 0.016259 + 59 C s : 2.701499 s : 2.701499 + pz : 0.873616 p : 2.834834 + px : 1.027280 + py : 0.933937 + dz2 : 0.058936 d : 0.506449 + dxz : 0.097409 + dyz : 0.067287 + dx2y2 : 0.138301 + dxy : 0.144517 + f0 : 0.004913 f : 0.055443 + f+1 : 0.005443 + f-1 : 0.005724 + f+2 : 0.009474 + f-2 : 0.005870 + f+3 : 0.008269 + f-3 : 0.015750 + 60 C s : 2.709409 s : 2.709409 + pz : 1.035107 p : 2.873437 + px : 0.855345 + py : 0.982985 + dz2 : 0.130566 d : 0.530779 + dxz : 0.094551 + dyz : 0.162801 + dx2y2 : 0.068036 + dxy : 0.074825 + f0 : 0.007311 f : 0.056836 + f+1 : 0.007731 + f-1 : 0.018930 + f+2 : 0.006262 + f-2 : 0.006160 + f+3 : 0.005334 + f-3 : 0.005109 + 61 C s : 2.712304 s : 2.712304 + pz : 1.013006 p : 2.845023 + px : 0.979596 + py : 0.852421 + dz2 : 0.129992 d : 0.521274 + dxz : 0.157071 + dyz : 0.079796 + dx2y2 : 0.076277 + dxy : 0.078138 + f0 : 0.007636 f : 0.056369 + f+1 : 0.018219 + f-1 : 0.005894 + f+2 : 0.006120 + f-2 : 0.007233 + f+3 : 0.006028 + f-3 : 0.005239 + 62 C s : 2.817855 s : 2.817855 + pz : 1.073589 p : 3.167595 + px : 1.045763 + py : 1.048243 + dz2 : 0.033394 d : 0.250913 + dxz : 0.018705 + dyz : 0.078953 + dx2y2 : 0.068817 + dxy : 0.051044 + f0 : 0.001920 f : 0.024694 + f+1 : 0.002771 + f-1 : 0.003939 + f+2 : 0.002515 + f-2 : 0.003359 + f+3 : 0.003867 + f-3 : 0.006322 + 63 H s : 0.804608 s : 0.804608 + pz : 0.027045 p : 0.060614 + px : 0.013605 + py : 0.019964 + 64 H s : 0.801071 s : 0.801071 + pz : 0.013506 p : 0.062791 + px : 0.032188 + py : 0.017097 + 65 H s : 0.799113 s : 0.799113 + pz : 0.029186 p : 0.062480 + px : 0.013045 + py : 0.020249 + 66 C s : 2.756314 s : 2.756314 + pz : 1.018667 p : 2.921678 + px : 0.967533 + py : 0.935477 + dz2 : 0.124731 d : 0.377626 + dxz : 0.092875 + dyz : 0.072956 + dx2y2 : 0.030424 + dxy : 0.056641 + f0 : 0.008713 f : 0.041452 + f+1 : 0.008630 + f-1 : 0.005217 + f+2 : 0.006488 + f-2 : 0.007477 + f+3 : 0.001527 + f-3 : 0.003399 + 67 H s : 0.792885 s : 0.792885 + pz : 0.011390 p : 0.058378 + px : 0.027878 + py : 0.019111 + 68 C s : 2.703093 s : 2.703093 + pz : 0.853618 p : 2.824172 + px : 1.021632 + py : 0.948921 + dz2 : 0.051821 d : 0.508483 + dxz : 0.084673 + dyz : 0.070039 + dx2y2 : 0.147147 + dxy : 0.154803 + f0 : 0.004537 f : 0.055751 + f+1 : 0.004800 + f-1 : 0.005472 + f+2 : 0.009107 + f-2 : 0.005820 + f+3 : 0.008239 + f-3 : 0.017774 + 69 C s : 2.712818 s : 2.712818 + pz : 0.972697 p : 2.841462 + px : 0.849630 + py : 1.019134 + dz2 : 0.127193 d : 0.521237 + dxz : 0.071827 + dyz : 0.151970 + dx2y2 : 0.084071 + dxy : 0.086175 + f0 : 0.007854 f : 0.056199 + f+1 : 0.004505 + f-1 : 0.016409 + f+2 : 0.007058 + f-2 : 0.008735 + f+3 : 0.005086 + f-3 : 0.006552 + 70 C s : 2.710024 s : 2.710024 + pz : 0.962517 p : 2.844891 + px : 0.878505 + py : 1.003870 + dz2 : 0.127139 d : 0.522864 + dxz : 0.079496 + dyz : 0.142477 + dx2y2 : 0.088781 + dxy : 0.084970 + f0 : 0.008225 f : 0.056353 + f+1 : 0.005008 + f-1 : 0.015262 + f+2 : 0.006605 + f-2 : 0.009217 + f+3 : 0.005835 + f-3 : 0.006201 + 71 C s : 2.712613 s : 2.712613 + pz : 1.004614 p : 2.847266 + px : 0.957645 + py : 0.885007 + dz2 : 0.130616 d : 0.522264 + dxz : 0.134949 + dyz : 0.090901 + dx2y2 : 0.081877 + dxy : 0.083921 + f0 : 0.011529 f : 0.056405 + f+1 : 0.009931 + f-1 : 0.005811 + f+2 : 0.007543 + f-2 : 0.010458 + f+3 : 0.006269 + f-3 : 0.004864 + 72 C s : 2.712097 s : 2.712097 + pz : 0.839060 p : 2.842195 + px : 0.986595 + py : 1.016540 + dz2 : 0.040301 d : 0.522271 + dxz : 0.075634 + dyz : 0.079055 + dx2y2 : 0.163080 + dxy : 0.164200 + f0 : 0.004009 f : 0.056455 + f+1 : 0.004356 + f-1 : 0.004274 + f+2 : 0.006975 + f-2 : 0.007384 + f+3 : 0.020176 + f-3 : 0.009279 + 73 C s : 2.768596 s : 2.768596 + pz : 0.965256 p : 2.944481 + px : 0.989416 + py : 0.989809 + dz2 : 0.081825 d : 0.385766 + dxz : 0.054310 + dyz : 0.066467 + dx2y2 : 0.098399 + dxy : 0.084766 + f0 : 0.003554 f : 0.043072 + f+1 : 0.006176 + f-1 : 0.005576 + f+2 : 0.007246 + f-2 : 0.007268 + f+3 : 0.007034 + f-3 : 0.006216 + 74 H s : 0.795633 s : 0.795633 + pz : 0.012407 p : 0.058294 + px : 0.031647 + py : 0.014240 + 75 C s : 2.746665 s : 2.746665 + pz : 0.979240 p : 2.927196 + px : 0.933014 + py : 1.014943 + dz2 : 0.120992 d : 0.379578 + dxz : 0.024754 + dyz : 0.090074 + dx2y2 : 0.071917 + dxy : 0.071842 + f0 : 0.004260 f : 0.040742 + f+1 : 0.001993 + f-1 : 0.011601 + f+2 : 0.006762 + f-2 : 0.006822 + f+3 : 0.005145 + f-3 : 0.004160 + 76 H s : 0.782173 s : 0.782173 + pz : 0.033782 p : 0.058746 + px : 0.013895 + py : 0.011068 + 77 C s : 2.756343 s : 2.756343 + pz : 0.922027 p : 2.927839 + px : 0.995019 + py : 1.010793 + dz2 : 0.028396 d : 0.377736 + dxz : 0.035914 + dyz : 0.053377 + dx2y2 : 0.109723 + dxy : 0.150325 + f0 : 0.003099 f : 0.041341 + f+1 : 0.003258 + f-1 : 0.004108 + f+2 : 0.006172 + f-2 : 0.003034 + f+3 : 0.013806 + f-3 : 0.007865 + 78 H s : 0.795018 s : 0.795018 + pz : 0.014887 p : 0.058359 + px : 0.026379 + py : 0.017093 + 79 C s : 2.692272 s : 2.692272 + pz : 0.987521 p : 2.826414 + px : 0.892027 + py : 0.946867 + dz2 : 0.120031 d : 0.495628 + dxz : 0.079993 + dyz : 0.136517 + dx2y2 : 0.075434 + dxy : 0.083653 + f0 : 0.008113 f : 0.054403 + f+1 : 0.005498 + f-1 : 0.013701 + f+2 : 0.006335 + f-2 : 0.008935 + f+3 : 0.005665 + f-3 : 0.006156 + 80 C s : 2.717189 s : 2.717189 + pz : 0.981816 p : 2.871489 + px : 1.006244 + py : 0.883429 + dz2 : 0.127520 d : 0.528196 + dxz : 0.139818 + dyz : 0.095180 + dx2y2 : 0.085216 + dxy : 0.080462 + f0 : 0.012104 f : 0.057284 + f+1 : 0.010593 + f-1 : 0.005767 + f+2 : 0.006901 + f-2 : 0.010662 + f+3 : 0.005966 + f-3 : 0.005290 + 81 C s : 2.749387 s : 2.749387 + pz : 1.019498 p : 2.919506 + px : 0.919826 + py : 0.980182 + dz2 : 0.098864 d : 0.378717 + dxz : 0.070265 + dyz : 0.136408 + dx2y2 : 0.039389 + dxy : 0.033791 + f0 : 0.007161 f : 0.040822 + f+1 : 0.006852 + f-1 : 0.012695 + f+2 : 0.003626 + f-2 : 0.003698 + f+3 : 0.003567 + f-3 : 0.003222 + 82 H s : 0.789184 s : 0.789184 + pz : 0.016663 p : 0.058959 + px : 0.015731 + py : 0.026565 + 83 C s : 2.760871 s : 2.760871 + pz : 0.939108 p : 2.914705 + px : 1.029477 + py : 0.946120 + dz2 : 0.042193 d : 0.385161 + dxz : 0.094005 + dyz : 0.053008 + dx2y2 : 0.104101 + dxy : 0.091853 + f0 : 0.004929 f : 0.042221 + f+1 : 0.005867 + f-1 : 0.002859 + f+2 : 0.006811 + f-2 : 0.005888 + f+3 : 0.009454 + f-3 : 0.006412 + 84 H s : 0.787106 s : 0.787106 + pz : 0.021136 p : 0.058455 + px : 0.011913 + py : 0.025406 + 85 C s : 2.689852 s : 2.689852 + pz : 0.993637 p : 2.813249 + px : 0.869329 + py : 0.950283 + dz2 : 0.129276 d : 0.495490 + dxz : 0.081145 + dyz : 0.148846 + dx2y2 : 0.067949 + dxy : 0.068275 + f0 : 0.007270 f : 0.053782 + f+1 : 0.007315 + f-1 : 0.017388 + f+2 : 0.005816 + f-2 : 0.005543 + f+3 : 0.005212 + f-3 : 0.005239 + 86 C s : 2.758896 s : 2.758896 + pz : 0.998952 p : 2.923685 + px : 0.936187 + py : 0.988546 + dz2 : 0.077030 d : 0.378991 + dxz : 0.060199 + dyz : 0.134216 + dx2y2 : 0.061859 + dxy : 0.045687 + f0 : 0.007519 f : 0.041436 + f+1 : 0.005755 + f-1 : 0.008682 + f+2 : 0.004149 + f-2 : 0.005829 + f+3 : 0.004091 + f-3 : 0.005410 + 87 H s : 0.784292 s : 0.784292 + pz : 0.021170 p : 0.060249 + px : 0.013483 + py : 0.025596 + 88 C s : 2.755798 s : 2.755798 + pz : 0.971584 p : 2.920346 + px : 0.928965 + py : 1.019797 + dz2 : 0.091498 d : 0.376796 + dxz : 0.045628 + dyz : 0.090608 + dx2y2 : 0.076377 + dxy : 0.072685 + f0 : 0.004266 f : 0.041295 + f+1 : 0.003044 + f-1 : 0.009992 + f+2 : 0.005340 + f-2 : 0.007410 + f+3 : 0.005382 + f-3 : 0.005860 + 89 H s : 0.794958 s : 0.794958 + pz : 0.029979 p : 0.058460 + px : 0.017395 + py : 0.011087 + 90 C s : 2.711668 s : 2.711668 + pz : 0.996182 p : 2.845818 + px : 0.851563 + py : 0.998073 + dz2 : 0.126231 d : 0.523010 + dxz : 0.075818 + dyz : 0.157237 + dx2y2 : 0.076227 + dxy : 0.087496 + f0 : 0.007700 f : 0.056513 + f+1 : 0.005208 + f-1 : 0.016909 + f+2 : 0.006252 + f-2 : 0.008492 + f+3 : 0.005848 + f-3 : 0.006104 + 91 C s : 2.710104 s : 2.710104 + pz : 1.009586 p : 2.837655 + px : 0.973106 + py : 0.854962 + dz2 : 0.126048 d : 0.522564 + dxz : 0.157412 + dyz : 0.087543 + dx2y2 : 0.078418 + dxy : 0.073143 + f0 : 0.007631 f : 0.056174 + f+1 : 0.017695 + f-1 : 0.006858 + f+2 : 0.005515 + f-2 : 0.007319 + f+3 : 0.005743 + f-3 : 0.005413 + 92 C s : 2.711079 s : 2.711079 + pz : 0.847955 p : 2.844810 + px : 0.977516 + py : 1.019340 + dz2 : 0.050325 d : 0.524216 + dxz : 0.077864 + dyz : 0.082626 + dx2y2 : 0.160917 + dxy : 0.152483 + f0 : 0.004030 f : 0.056550 + f+1 : 0.004954 + f-1 : 0.004964 + f+2 : 0.005974 + f-2 : 0.008801 + f+3 : 0.012488 + f-3 : 0.015339 + 93 C s : 2.704057 s : 2.704057 + pz : 1.007557 p : 2.837428 + px : 0.852630 + py : 0.977241 + dz2 : 0.131478 d : 0.523573 + dxz : 0.089094 + dyz : 0.158455 + dx2y2 : 0.074586 + dxy : 0.069960 + f0 : 0.007190 f : 0.055787 + f+1 : 0.007609 + f-1 : 0.018512 + f+2 : 0.005860 + f-2 : 0.006130 + f+3 : 0.004971 + f-3 : 0.005514 + 94 C s : 2.757252 s : 2.757252 + pz : 0.989606 p : 2.929319 + px : 0.985779 + py : 0.953934 + dz2 : 0.073298 d : 0.378198 + dxz : 0.131152 + dyz : 0.057735 + dx2y2 : 0.063148 + dxy : 0.052865 + f0 : 0.008519 f : 0.041270 + f+1 : 0.006675 + f-1 : 0.005322 + f+2 : 0.003946 + f-2 : 0.006649 + f+3 : 0.005696 + f-3 : 0.004463 + 95 H s : 0.793097 s : 0.793097 + pz : 0.023521 p : 0.058491 + px : 0.021750 + py : 0.013220 + 96 C s : 2.717894 s : 2.717894 + pz : 1.017389 p : 2.867419 + px : 0.871610 + py : 0.978421 + dz2 : 0.127072 d : 0.528808 + dxz : 0.082800 + dyz : 0.146431 + dx2y2 : 0.084970 + dxy : 0.087534 + f0 : 0.008662 f : 0.057281 + f+1 : 0.005570 + f-1 : 0.014607 + f+2 : 0.006692 + f-2 : 0.009483 + f+3 : 0.005702 + f-3 : 0.006565 + 97 C s : 2.818875 s : 2.818875 + pz : 1.035351 p : 3.166368 + px : 1.063592 + py : 1.067425 + dz2 : 0.056876 d : 0.252022 + dxz : 0.044761 + dyz : 0.082919 + dx2y2 : 0.054457 + dxy : 0.013010 + f0 : 0.005787 f : 0.024662 + f+1 : 0.005232 + f-1 : 0.002943 + f+2 : 0.002394 + f-2 : 0.004631 + f+3 : 0.002839 + f-3 : 0.000837 + 98 H s : 0.800042 s : 0.800042 + pz : 0.016763 p : 0.061926 + px : 0.015682 + py : 0.029481 + 99 H s : 0.813815 s : 0.813815 + pz : 0.018927 p : 0.063593 + px : 0.016224 + py : 0.028442 +100 H s : 0.807397 s : 0.807397 + pz : 0.012857 p : 0.061039 + px : 0.034381 + py : 0.013802 +101 C s : 2.754299 s : 2.754299 + pz : 0.907720 p : 2.918204 + px : 0.988892 + py : 1.021593 + dz2 : 0.030387 d : 0.376470 + dxz : 0.029379 + dyz : 0.066616 + dx2y2 : 0.142588 + dxy : 0.107501 + f0 : 0.003424 f : 0.041263 + f+1 : 0.002511 + f-1 : 0.004634 + f+2 : 0.003244 + f-2 : 0.006454 + f+3 : 0.010446 + f-3 : 0.010550 +102 H s : 0.774465 s : 0.774465 + pz : 0.015032 p : 0.061754 + px : 0.034908 + py : 0.011814 +103 C s : 2.818062 s : 2.818062 + pz : 1.070262 p : 3.161712 + px : 1.032495 + py : 1.058955 + dz2 : 0.029458 d : 0.250345 + dxz : 0.038549 + dyz : 0.062982 + dx2y2 : 0.053094 + dxy : 0.066262 + f0 : 0.002262 f : 0.024668 + f+1 : 0.003163 + f-1 : 0.003286 + f+2 : 0.003311 + f-2 : 0.002572 + f+3 : 0.005546 + f-3 : 0.004529 +104 H s : 0.798454 s : 0.798454 + pz : 0.027325 p : 0.064548 + px : 0.012844 + py : 0.024379 +105 H s : 0.807091 s : 0.807091 + pz : 0.028357 p : 0.060504 + px : 0.013652 + py : 0.018494 +106 H s : 0.801484 s : 0.801484 + pz : 0.014719 p : 0.061345 + px : 0.025618 + py : 0.021009 +107 C s : 2.821921 s : 2.821921 + pz : 1.051345 p : 3.163289 + px : 1.056140 + py : 1.055804 + dz2 : 0.045117 d : 0.247894 + dxz : 0.061294 + dyz : 0.052357 + dx2y2 : 0.025510 + dxy : 0.063615 + f0 : 0.004552 f : 0.024339 + f+1 : 0.004169 + f-1 : 0.002547 + f+2 : 0.003460 + f-2 : 0.003782 + f+3 : 0.003131 + f-3 : 0.002698 +108 H s : 0.800480 s : 0.800480 + pz : 0.016218 p : 0.060865 + px : 0.022570 + py : 0.022078 +109 H s : 0.803551 s : 0.803551 + pz : 0.025018 p : 0.060587 + px : 0.019764 + py : 0.015805 +110 H s : 0.812015 s : 0.812015 + pz : 0.016603 p : 0.060183 + px : 0.018121 + py : 0.025459 +111 C s : 2.706704 s : 2.706704 + pz : 0.989743 p : 2.834841 + px : 0.846480 + py : 0.998617 + dz2 : 0.138468 d : 0.522672 + dxz : 0.086331 + dyz : 0.149087 + dx2y2 : 0.074018 + dxy : 0.074769 + f0 : 0.006276 f : 0.055977 + f+1 : 0.007667 + f-1 : 0.018505 + f+2 : 0.006965 + f-2 : 0.006898 + f+3 : 0.005212 + f-3 : 0.004454 +112 C s : 2.821694 s : 2.821694 + pz : 1.075848 p : 3.162055 + px : 1.027944 + py : 1.058262 + dz2 : 0.038479 d : 0.249131 + dxz : 0.042702 + dyz : 0.045916 + dx2y2 : 0.052852 + dxy : 0.069182 + f0 : 0.003276 f : 0.024530 + f+1 : 0.002671 + f-1 : 0.001939 + f+2 : 0.004222 + f-2 : 0.002577 + f+3 : 0.005689 + f-3 : 0.004157 +113 H s : 0.804256 s : 0.804256 + pz : 0.021560 p : 0.061043 + px : 0.012408 + py : 0.027075 +114 H s : 0.804067 s : 0.804067 + pz : 0.033205 p : 0.061497 + px : 0.012779 + py : 0.015513 +115 H s : 0.813989 s : 0.813989 + pz : 0.014697 p : 0.059934 + px : 0.022822 + py : 0.022415 +116 C s : 2.826753 s : 2.826753 + pz : 1.074887 p : 3.172266 + px : 1.065448 + py : 1.031930 + dz2 : 0.044818 d : 0.251129 + dxz : 0.019488 + dyz : 0.066242 + dx2y2 : 0.048783 + dxy : 0.071799 + f0 : 0.002762 f : 0.024363 + f+1 : 0.002288 + f-1 : 0.003116 + f+2 : 0.003104 + f-2 : 0.003728 + f+3 : 0.005374 + f-3 : 0.003991 +117 H s : 0.806981 s : 0.806981 + pz : 0.031791 p : 0.060405 + px : 0.015432 + py : 0.013181 +118 H s : 0.810475 s : 0.810475 + pz : 0.021962 p : 0.060589 + px : 0.020476 + py : 0.018151 +119 H s : 0.814079 s : 0.814079 + pz : 0.013548 p : 0.060034 + px : 0.032538 + py : 0.013949 +120 C s : 2.821160 s : 2.821160 + pz : 1.029142 p : 3.167777 + px : 1.067722 + py : 1.070913 + dz2 : 0.062963 d : 0.249961 + dxz : 0.050079 + dyz : 0.069275 + dx2y2 : 0.052148 + dxy : 0.015495 + f0 : 0.004939 f : 0.024428 + f+1 : 0.005081 + f-1 : 0.004321 + f+2 : 0.001933 + f-2 : 0.004559 + f+3 : 0.001559 + f-3 : 0.002035 +121 H s : 0.807455 s : 0.807455 + pz : 0.012714 p : 0.060585 + px : 0.032961 + py : 0.014910 +122 H s : 0.801222 s : 0.801222 + pz : 0.021236 p : 0.061796 + px : 0.018523 + py : 0.022037 +123 H s : 0.801351 s : 0.801351 + pz : 0.014146 p : 0.061830 + px : 0.013439 + py : 0.034245 +124 C s : 2.717979 s : 2.717979 + pz : 1.009514 p : 2.879107 + px : 0.863982 + py : 1.005611 + dz2 : 0.121623 d : 0.529990 + dxz : 0.078783 + dyz : 0.166940 + dx2y2 : 0.079930 + dxy : 0.082714 + f0 : 0.008355 f : 0.057197 + f+1 : 0.005803 + f-1 : 0.016561 + f+2 : 0.005863 + f-2 : 0.008549 + f+3 : 0.005582 + f-3 : 0.006484 +125 C s : 2.757363 s : 2.757363 + pz : 1.016312 p : 2.925990 + px : 0.920923 + py : 0.988755 + dz2 : 0.105145 d : 0.378623 + dxz : 0.061777 + dyz : 0.122724 + dx2y2 : 0.049827 + dxy : 0.039150 + f0 : 0.007069 f : 0.041313 + f+1 : 0.004963 + f-1 : 0.011826 + f+2 : 0.005154 + f-2 : 0.005819 + f+3 : 0.003080 + f-3 : 0.003402 +126 H s : 0.788987 s : 0.788987 + pz : 0.014160 p : 0.059245 + px : 0.015437 + py : 0.029647 +127 C s : 2.717720 s : 2.717720 + pz : 0.847961 p : 2.879874 + px : 1.052780 + py : 0.979133 + dz2 : 0.039401 d : 0.529182 + dxz : 0.086815 + dyz : 0.071160 + dx2y2 : 0.175600 + dxy : 0.156206 + f0 : 0.003865 f : 0.057203 + f+1 : 0.004622 + f-1 : 0.004455 + f+2 : 0.005918 + f-2 : 0.008211 + f+3 : 0.021003 + f-3 : 0.009128 +128 C s : 2.763081 s : 2.763081 + pz : 0.986046 p : 2.919740 + px : 0.892296 + py : 1.041398 + dz2 : 0.103050 d : 0.382360 + dxz : 0.019768 + dyz : 0.124523 + dx2y2 : 0.063883 + dxy : 0.071137 + f0 : 0.007567 f : 0.041932 + f+1 : 0.002026 + f-1 : 0.009228 + f+2 : 0.007918 + f-2 : 0.005329 + f+3 : 0.004716 + f-3 : 0.005150 +129 H s : 0.789558 s : 0.789558 + pz : 0.031155 p : 0.058440 + px : 0.013929 + py : 0.013357 +130 C s : 2.715645 s : 2.715645 + pz : 0.848085 p : 2.869455 + px : 1.036540 + py : 0.984830 + dz2 : 0.044297 d : 0.531372 + dxz : 0.084035 + dyz : 0.080867 + dx2y2 : 0.167375 + dxy : 0.154799 + f0 : 0.004162 f : 0.057527 + f+1 : 0.005161 + f-1 : 0.004493 + f+2 : 0.006353 + f-2 : 0.008631 + f+3 : 0.013660 + f-3 : 0.015067 +131 C s : 2.758124 s : 2.758124 + pz : 0.925472 p : 2.924328 + px : 1.002939 + py : 0.995917 + dz2 : 0.042295 d : 0.381101 + dxz : 0.047999 + dyz : 0.044502 + dx2y2 : 0.093017 + dxy : 0.153288 + f0 : 0.003044 f : 0.041521 + f+1 : 0.004026 + f-1 : 0.004077 + f+2 : 0.006848 + f-2 : 0.003629 + f+3 : 0.009539 + f-3 : 0.010358 +132 H s : 0.796364 s : 0.796364 + pz : 0.013990 p : 0.058402 + px : 0.021910 + py : 0.022502 +133 C s : 2.770061 s : 2.770061 + pz : 1.021727 p : 2.948227 + px : 0.893540 + py : 1.032959 + dz2 : 0.081542 d : 0.384805 + dxz : 0.041622 + dyz : 0.163059 + dx2y2 : 0.046719 + dxy : 0.051862 + f0 : 0.009615 f : 0.042393 + f+1 : 0.005646 + f-1 : 0.009121 + f+2 : 0.006875 + f-2 : 0.001524 + f+3 : 0.005045 + f-3 : 0.004567 +134 H s : 0.797294 s : 0.797294 + pz : 0.023773 p : 0.058300 + px : 0.013660 + py : 0.020866 +135 C s : 2.710635 s : 2.710635 + pz : 0.978187 p : 2.845583 + px : 0.879038 + py : 0.988359 + dz2 : 0.119929 d : 0.522475 + dxz : 0.081572 + dyz : 0.151654 + dx2y2 : 0.084915 + dxy : 0.084406 + f0 : 0.009413 f : 0.056548 + f+1 : 0.005836 + f-1 : 0.013620 + f+2 : 0.005436 + f-2 : 0.009622 + f+3 : 0.005938 + f-3 : 0.006684 +136 C s : 2.822733 s : 2.822733 + pz : 1.057931 p : 3.163682 + px : 1.068639 + py : 1.037112 + dz2 : 0.026003 d : 0.247445 + dxz : 0.062770 + dyz : 0.062110 + dx2y2 : 0.038299 + dxy : 0.058264 + f0 : 0.003416 f : 0.024283 + f+1 : 0.001933 + f-1 : 0.005245 + f+2 : 0.002742 + f-2 : 0.003538 + f+3 : 0.002762 + f-3 : 0.004646 +137 H s : 0.804351 s : 0.804351 + pz : 0.023508 p : 0.060603 + px : 0.022965 + py : 0.014130 +138 H s : 0.801553 s : 0.801553 + pz : 0.017802 p : 0.060636 + px : 0.025825 + py : 0.017009 +139 H s : 0.810462 s : 0.810462 + pz : 0.021364 p : 0.060275 + px : 0.017078 + py : 0.021833 +140 C s : 2.821323 s : 2.821323 + pz : 1.065877 p : 3.164056 + px : 1.036408 + py : 1.061771 + dz2 : 0.026399 d : 0.249707 + dxz : 0.071367 + dyz : 0.039984 + dx2y2 : 0.061374 + dxy : 0.050582 + f0 : 0.003230 f : 0.024607 + f+1 : 0.004005 + f-1 : 0.001611 + f+2 : 0.002442 + f-2 : 0.004117 + f+3 : 0.005302 + f-3 : 0.003901 +141 H s : 0.805337 s : 0.805337 + pz : 0.020474 p : 0.060403 + px : 0.020568 + py : 0.019362 +142 H s : 0.809905 s : 0.809905 + pz : 0.030262 p : 0.060353 + px : 0.016359 + py : 0.013732 +143 H s : 0.804585 s : 0.804585 + pz : 0.018422 p : 0.062633 + px : 0.013581 + py : 0.030630 +144 C s : 2.757734 s : 2.757734 + pz : 0.970507 p : 2.931506 + px : 0.929670 + py : 1.031328 + dz2 : 0.096832 d : 0.379466 + dxz : 0.031345 + dyz : 0.100349 + dx2y2 : 0.075452 + dxy : 0.075489 + f0 : 0.003790 f : 0.041239 + f+1 : 0.002081 + f-1 : 0.011458 + f+2 : 0.005867 + f-2 : 0.007137 + f+3 : 0.004521 + f-3 : 0.006386 +145 H s : 0.793813 s : 0.793813 + pz : 0.030921 p : 0.058595 + px : 0.016828 + py : 0.010846 +146 C s : 2.820378 s : 2.820378 + pz : 1.059496 p : 3.169988 + px : 1.042877 + py : 1.067615 + dz2 : 0.033703 d : 0.251108 + dxz : 0.063776 + dyz : 0.057876 + dx2y2 : 0.066253 + dxy : 0.029501 + f0 : 0.003407 f : 0.024594 + f+1 : 0.005077 + f-1 : 0.002230 + f+2 : 0.004142 + f-2 : 0.002481 + f+3 : 0.002790 + f-3 : 0.004467 +147 H s : 0.804884 s : 0.804884 + pz : 0.026050 p : 0.063250 + px : 0.013071 + py : 0.024130 +148 H s : 0.804745 s : 0.804745 + pz : 0.022243 p : 0.063799 + px : 0.028234 + py : 0.013322 +149 H s : 0.808926 s : 0.808926 + pz : 0.016579 p : 0.060539 + px : 0.013111 + py : 0.030849 +150 C s : 2.822632 s : 2.822632 + pz : 1.046527 p : 3.165141 + px : 1.048158 + py : 1.070456 + dz2 : 0.044666 d : 0.251351 + dxz : 0.050017 + dyz : 0.075953 + dx2y2 : 0.048945 + dxy : 0.031770 + f0 : 0.005722 f : 0.024499 + f+1 : 0.004053 + f-1 : 0.001874 + f+2 : 0.003646 + f-2 : 0.004126 + f+3 : 0.002190 + f-3 : 0.002886 +151 H s : 0.803953 s : 0.803953 + pz : 0.018182 p : 0.061830 + px : 0.012964 + py : 0.030684 +152 H s : 0.809381 s : 0.809381 + pz : 0.015598 p : 0.060441 + px : 0.029613 + py : 0.015230 +153 H s : 0.805674 s : 0.805674 + pz : 0.022118 p : 0.060446 + px : 0.015190 + py : 0.023138 +154 C s : 2.822188 s : 2.822188 + pz : 1.046950 p : 3.167186 + px : 1.073204 + py : 1.047032 + dz2 : 0.064478 d : 0.249809 + dxz : 0.036193 + dyz : 0.048034 + dx2y2 : 0.043446 + dxy : 0.057658 + f0 : 0.002804 f : 0.024598 + f+1 : 0.003029 + f-1 : 0.004929 + f+2 : 0.002966 + f-2 : 0.004508 + f+3 : 0.003604 + f-3 : 0.002758 +155 H s : 0.805543 s : 0.805543 + pz : 0.013233 p : 0.060781 + px : 0.032692 + py : 0.014856 +156 H s : 0.812153 s : 0.812153 + pz : 0.029216 p : 0.060080 + px : 0.016972 + py : 0.013893 +157 H s : 0.808905 s : 0.808905 + pz : 0.017290 p : 0.062742 + px : 0.019300 + py : 0.026152 +158 C s : 2.822797 s : 2.822797 + pz : 1.059667 p : 3.167027 + px : 1.032309 + py : 1.075051 + dz2 : 0.048245 d : 0.249549 + dxz : 0.066118 + dyz : 0.026866 + dx2y2 : 0.072584 + dxy : 0.035737 + f0 : 0.002311 f : 0.024573 + f+1 : 0.004004 + f-1 : 0.003669 + f+2 : 0.003060 + f-2 : 0.003615 + f+3 : 0.003247 + f-3 : 0.004666 +159 H s : 0.808222 s : 0.808222 + pz : 0.013657 p : 0.063465 + px : 0.013122 + py : 0.036686 +160 H s : 0.804978 s : 0.804978 + pz : 0.030584 p : 0.060997 + px : 0.012752 + py : 0.017661 +161 H s : 0.813168 s : 0.813168 + pz : 0.020869 p : 0.060016 + px : 0.024617 + py : 0.014530 +162 C s : 2.817738 s : 2.817738 + pz : 1.045747 p : 3.157642 + px : 1.066965 + py : 1.044930 + dz2 : 0.076571 d : 0.245984 + dxz : 0.017135 + dyz : 0.042281 + dx2y2 : 0.063348 + dxy : 0.046649 + f0 : 0.002797 f : 0.024490 + f+1 : 0.002828 + f-1 : 0.003964 + f+2 : 0.003569 + f-2 : 0.004431 + f+3 : 0.004677 + f-3 : 0.002223 +163 H s : 0.795552 s : 0.795552 + pz : 0.015697 p : 0.064265 + px : 0.019318 + py : 0.029251 +164 H s : 0.800225 s : 0.800225 + pz : 0.013261 p : 0.061296 + px : 0.034549 + py : 0.013486 +165 H s : 0.810565 s : 0.810565 + pz : 0.032972 p : 0.060216 + px : 0.014435 + py : 0.012810 +166 C s : 2.753946 s : 2.753946 + pz : 1.016498 p : 2.919077 + px : 0.988770 + py : 0.913809 + dz2 : 0.103631 d : 0.376965 + dxz : 0.130336 + dyz : 0.062668 + dx2y2 : 0.039582 + dxy : 0.040748 + f0 : 0.007225 f : 0.041489 + f+1 : 0.013006 + f-1 : 0.005319 + f+2 : 0.004747 + f-2 : 0.004527 + f+3 : 0.002909 + f-3 : 0.003757 +167 H s : 0.785168 s : 0.785168 + pz : 0.015003 p : 0.060509 + px : 0.028947 + py : 0.016558 +168 C s : 2.819518 s : 2.819518 + pz : 1.020088 p : 3.161975 + px : 1.078027 + py : 1.063859 + dz2 : 0.057193 d : 0.245834 + dxz : 0.064954 + dyz : 0.069516 + dx2y2 : 0.030171 + dxy : 0.024000 + f0 : 0.005457 f : 0.024550 + f+1 : 0.005319 + f-1 : 0.005606 + f+2 : 0.002256 + f-2 : 0.002915 + f+3 : 0.001859 + f-3 : 0.001138 +169 H s : 0.812105 s : 0.812105 + pz : 0.014289 p : 0.060249 + px : 0.015079 + py : 0.030880 +170 H s : 0.798203 s : 0.798203 + pz : 0.014001 p : 0.061322 + px : 0.032708 + py : 0.014613 +171 H s : 0.799068 s : 0.799068 + pz : 0.015370 p : 0.062531 + px : 0.022027 + py : 0.025135 +172 C s : 2.756465 s : 2.756465 + pz : 1.008923 p : 2.929498 + px : 0.987993 + py : 0.932582 + dz2 : 0.089452 d : 0.378974 + dxz : 0.141337 + dyz : 0.060125 + dx2y2 : 0.054031 + dxy : 0.034028 + f0 : 0.007092 f : 0.041323 + f+1 : 0.011785 + f-1 : 0.006141 + f+2 : 0.004153 + f-2 : 0.004170 + f+3 : 0.004552 + f-3 : 0.003430 +173 H s : 0.795921 s : 0.795921 + pz : 0.017177 p : 0.058404 + px : 0.026907 + py : 0.014320 +174 C s : 2.762220 s : 2.762220 + pz : 0.905293 p : 2.911028 + px : 1.025381 + py : 0.980353 + dz2 : 0.029135 d : 0.383987 + dxz : 0.077054 + dyz : 0.040363 + dx2y2 : 0.108691 + dxy : 0.128744 + f0 : 0.003909 f : 0.041986 + f+1 : 0.004324 + f-1 : 0.003127 + f+2 : 0.006930 + f-2 : 0.004145 + f+3 : 0.006948 + f-3 : 0.012602 +175 H s : 0.785532 s : 0.785532 + pz : 0.016727 p : 0.058507 + px : 0.014839 + py : 0.026940 +176 C s : 2.761462 s : 2.761462 + pz : 0.920697 p : 2.920759 + px : 1.017594 + py : 0.982468 + dz2 : 0.034517 d : 0.386335 + dxz : 0.080346 + dyz : 0.041533 + dx2y2 : 0.097563 + dxy : 0.132376 + f0 : 0.004223 f : 0.042220 + f+1 : 0.003668 + f-1 : 0.003752 + f+2 : 0.007763 + f-2 : 0.004007 + f+3 : 0.006618 + f-3 : 0.012189 +177 H s : 0.788278 s : 0.788278 + pz : 0.016693 p : 0.058507 + px : 0.017155 + py : 0.024659 +178 C s : 2.820082 s : 2.820082 + pz : 1.069679 p : 3.159242 + px : 1.027258 + py : 1.062305 + dz2 : 0.049163 d : 0.248829 + dxz : 0.047579 + dyz : 0.032122 + dx2y2 : 0.038936 + dxy : 0.081029 + f0 : 0.002510 f : 0.024586 + f+1 : 0.003621 + f-1 : 0.002348 + f+2 : 0.003931 + f-2 : 0.003047 + f+3 : 0.005738 + f-3 : 0.003391 +179 H s : 0.803367 s : 0.803367 + pz : 0.021258 p : 0.061244 + px : 0.016153 + py : 0.023833 +180 H s : 0.798047 s : 0.798047 + pz : 0.032634 p : 0.061375 + px : 0.012357 + py : 0.016385 +181 H s : 0.812267 s : 0.812267 + pz : 0.013389 p : 0.059942 + px : 0.018100 + py : 0.028453 +182 C s : 2.824393 s : 2.824393 + pz : 1.065552 p : 3.169407 + px : 1.062789 + py : 1.041066 + dz2 : 0.033386 d : 0.247154 + dxz : 0.026174 + dyz : 0.076997 + dx2y2 : 0.072370 + dxy : 0.038226 + f0 : 0.002017 f : 0.024385 + f+1 : 0.003340 + f-1 : 0.004323 + f+2 : 0.002397 + f-2 : 0.003662 + f+3 : 0.003718 + f-3 : 0.004926 +183 H s : 0.804802 s : 0.804802 + pz : 0.025434 p : 0.060996 + px : 0.012971 + py : 0.022591 +184 H s : 0.805368 s : 0.805368 + pz : 0.014233 p : 0.060856 + px : 0.033010 + py : 0.013614 +185 H s : 0.809499 s : 0.809499 + pz : 0.027530 p : 0.060333 + px : 0.017126 + py : 0.015678 +186 C s : 2.825571 s : 2.825571 + pz : 1.036392 p : 3.169172 + px : 1.068365 + py : 1.064414 + dz2 : 0.054019 d : 0.248317 + dxz : 0.073290 + dyz : 0.053902 + dx2y2 : 0.021661 + dxy : 0.045446 + f0 : 0.006126 f : 0.024321 + f+1 : 0.003162 + f-1 : 0.004055 + f+2 : 0.003884 + f-2 : 0.003354 + f+3 : 0.002566 + f-3 : 0.001175 +187 H s : 0.807950 s : 0.807950 + pz : 0.018916 p : 0.060531 + px : 0.019748 + py : 0.021866 +188 H s : 0.809786 s : 0.809786 + pz : 0.017677 p : 0.060195 + px : 0.028610 + py : 0.013908 +189 H s : 0.809606 s : 0.809606 + pz : 0.012606 p : 0.060222 + px : 0.019135 + py : 0.028481 +190 C s : 2.822295 s : 2.822295 + pz : 1.056329 p : 3.167364 + px : 1.074153 + py : 1.036883 + dz2 : 0.058063 d : 0.250083 + dxz : 0.031288 + dyz : 0.044591 + dx2y2 : 0.034768 + dxy : 0.081372 + f0 : 0.002741 f : 0.024598 + f+1 : 0.001941 + f-1 : 0.004390 + f+2 : 0.004172 + f-2 : 0.003286 + f+3 : 0.002823 + f-3 : 0.005245 +191 H s : 0.813481 s : 0.813481 + pz : 0.032157 p : 0.060052 + px : 0.015553 + py : 0.012343 +192 H s : 0.807543 s : 0.807543 + pz : 0.021520 p : 0.063330 + px : 0.025546 + py : 0.016264 +193 H s : 0.804118 s : 0.804118 + pz : 0.013249 p : 0.060823 + px : 0.027255 + py : 0.020320 +194 C s : 2.769003 s : 2.769003 + pz : 0.928110 p : 2.948308 + px : 0.987894 + py : 1.032305 + dz2 : 0.053788 d : 0.385186 + dxz : 0.031485 + dyz : 0.072980 + dx2y2 : 0.143090 + dxy : 0.083844 + f0 : 0.003210 f : 0.042861 + f+1 : 0.004716 + f-1 : 0.004532 + f+2 : 0.005238 + f-2 : 0.007164 + f+3 : 0.007092 + f-3 : 0.010909 +195 H s : 0.795998 s : 0.795998 + pz : 0.013092 p : 0.058314 + px : 0.033719 + py : 0.011503 +196 C s : 2.715807 s : 2.715807 + pz : 0.978306 p : 2.867707 + px : 1.037319 + py : 0.852083 + dz2 : 0.138756 d : 0.529867 + dxz : 0.150361 + dyz : 0.080110 + dx2y2 : 0.077564 + dxy : 0.083077 + f0 : 0.006916 f : 0.057432 + f+1 : 0.018817 + f-1 : 0.006039 + f+2 : 0.006661 + f-2 : 0.008453 + f+3 : 0.005478 + f-3 : 0.005068 +197 C s : 2.825905 s : 2.825905 + pz : 1.057798 p : 3.171018 + px : 1.072312 + py : 1.040907 + dz2 : 0.031447 d : 0.249552 + dxz : 0.069528 + dyz : 0.057038 + dx2y2 : 0.064490 + dxy : 0.027049 + f0 : 0.004337 f : 0.024364 + f+1 : 0.001540 + f-1 : 0.004919 + f+2 : 0.004368 + f-2 : 0.002558 + f+3 : 0.004185 + f-3 : 0.002456 +198 H s : 0.810436 s : 0.810436 + pz : 0.019263 p : 0.060437 + px : 0.013391 + py : 0.027783 +199 H s : 0.808083 s : 0.808083 + pz : 0.018329 p : 0.060470 + px : 0.029611 + py : 0.012530 +200 H s : 0.806776 s : 0.806776 + pz : 0.022391 p : 0.060316 + px : 0.025148 + py : 0.012777 +201 C s : 2.822966 s : 2.822966 + pz : 1.066283 p : 3.168436 + px : 1.066690 + py : 1.035464 + dz2 : 0.018245 d : 0.249811 + dxz : 0.045272 + dyz : 0.077115 + dx2y2 : 0.058241 + dxy : 0.050938 + f0 : 0.002661 f : 0.024598 + f+1 : 0.001096 + f-1 : 0.005372 + f+2 : 0.003494 + f-2 : 0.002262 + f+3 : 0.005111 + f-3 : 0.004602 +202 H s : 0.805177 s : 0.805177 + pz : 0.028187 p : 0.062011 + px : 0.013992 + py : 0.019832 +203 H s : 0.804645 s : 0.804645 + pz : 0.018248 p : 0.060843 + px : 0.030442 + py : 0.012153 +204 H s : 0.811522 s : 0.811522 + pz : 0.020704 p : 0.060062 + px : 0.023931 + py : 0.015427 +205 C s : 2.823949 s : 2.823949 + pz : 1.032708 p : 3.170875 + px : 1.067675 + py : 1.070492 + dz2 : 0.056273 d : 0.249439 + dxz : 0.062666 + dyz : 0.074292 + dx2y2 : 0.020223 + dxy : 0.035985 + f0 : 0.005174 f : 0.024422 + f+1 : 0.006063 + f-1 : 0.004405 + f+2 : 0.003553 + f-2 : 0.002200 + f+3 : 0.001708 + f-3 : 0.001319 +206 H s : 0.809324 s : 0.809324 + pz : 0.018249 p : 0.061838 + px : 0.015382 + py : 0.028207 +207 H s : 0.811422 s : 0.811422 + pz : 0.014238 p : 0.060148 + px : 0.030784 + py : 0.015127 +208 H s : 0.809096 s : 0.809096 + pz : 0.012937 p : 0.060396 + px : 0.022638 + py : 0.024822 + +SPIN + 0 Fes : 0.035927 s : 0.035927 + pz : 0.048455 p : 0.120450 + px : 0.043437 + py : 0.028558 + dz2 : 0.675839 d : 3.441075 + dxz : 0.764368 + dyz : 0.713657 + dx2y2 : 0.611404 + dxy : 0.675805 + f0 : 0.000008 f : 0.000037 + f+1 : 0.000007 + f-1 : 0.000006 + f+2 : 0.000006 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000004 + 1 Fes : 0.036328 s : 0.036328 + pz : 0.047390 p : 0.143641 + px : 0.040839 + py : 0.055412 + dz2 : 0.707012 d : 3.398544 + dxz : 0.681947 + dyz : 0.670570 + dx2y2 : 0.681117 + dxy : 0.657898 + f0 : 0.000003 f : 0.000037 + f+1 : 0.000004 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000009 + 2 Fes : 0.027394 s : 0.027394 + pz : 0.047838 p : 0.138423 + px : 0.058046 + py : 0.032540 + dz2 : 0.678206 d : 3.375841 + dxz : 0.682078 + dyz : 0.669533 + dx2y2 : 0.623568 + dxy : 0.722455 + f0 : 0.000003 f : 0.000037 + f+1 : 0.000008 + f-1 : 0.000005 + f+2 : 0.000005 + f-2 : 0.000005 + f+3 : 0.000005 + f-3 : 0.000005 + 3 Fes : 0.026288 s : 0.026288 + pz : 0.045374 p : 0.145509 + px : 0.059325 + py : 0.040811 + dz2 : 0.648592 d : 3.357954 + dxz : 0.731779 + dyz : 0.652971 + dx2y2 : 0.705355 + dxy : 0.619256 + f0 : 0.000003 f : 0.000040 + f+1 : 0.000007 + f-1 : 0.000006 + f+2 : 0.000005 + f-2 : 0.000006 + f+3 : 0.000007 + f-3 : 0.000005 + 4 K s : 0.004474 s : 0.004474 + pz : 0.003627 p : 0.007448 + px : 0.003118 + py : 0.000703 + dz2 : 0.003857 d : 0.027067 + dxz : 0.004357 + dyz : 0.005745 + dx2y2 : 0.005686 + dxy : 0.007421 + 5 S s : 0.013268 s : 0.013268 + pz : 0.215423 p : 0.598287 + px : 0.190309 + py : 0.192555 + dz2 : 0.011882 d : 0.044633 + dxz : 0.006089 + dyz : 0.006372 + dx2y2 : 0.009133 + dxy : 0.011156 + f0 : 0.002273 f : 0.010781 + f+1 : 0.001315 + f-1 : 0.001423 + f+2 : 0.000727 + f-2 : 0.000796 + f+3 : 0.002190 + f-3 : 0.002058 + 6 S s : 0.009245 s : 0.009245 + pz : 0.108258 p : 0.338163 + px : 0.107139 + py : 0.122767 + dz2 : 0.005580 d : 0.029548 + dxz : 0.005186 + dyz : 0.007932 + dx2y2 : 0.005768 + dxy : 0.005083 + f0 : 0.000310 f : 0.004723 + f+1 : 0.001307 + f-1 : -0.000003 + f+2 : 0.000919 + f-2 : 0.000958 + f+3 : 0.000465 + f-3 : 0.000767 + 7 S s : 0.009346 s : 0.009346 + pz : 0.121170 p : 0.247269 + px : 0.010139 + py : 0.115961 + dz2 : 0.006692 d : 0.030190 + dxz : 0.001518 + dyz : 0.005706 + dx2y2 : 0.005755 + dxy : 0.010518 + f0 : 0.000273 f : 0.004274 + f+1 : 0.000123 + f-1 : 0.000812 + f+2 : 0.000634 + f-2 : 0.000957 + f+3 : 0.001168 + f-3 : 0.000306 + 8 S s : 0.013728 s : 0.013728 + pz : 0.214031 p : 0.595059 + px : 0.183719 + py : 0.197310 + dz2 : 0.006712 d : 0.041945 + dxz : 0.012019 + dyz : 0.005088 + dx2y2 : 0.007778 + dxy : 0.010348 + f0 : 0.001935 f : 0.010407 + f+1 : 0.001552 + f-1 : 0.001139 + f+2 : 0.001181 + f-2 : 0.000820 + f+3 : 0.001821 + f-3 : 0.001959 + 9 S s : 0.013978 s : 0.013978 + pz : 0.231683 p : 0.619136 + px : 0.193389 + py : 0.194064 + dz2 : 0.007826 d : 0.036973 + dxz : 0.007285 + dyz : 0.006529 + dx2y2 : 0.006054 + dxy : 0.009279 + f0 : 0.002059 f : 0.009845 + f+1 : 0.001072 + f-1 : 0.001052 + f+2 : 0.001316 + f-2 : 0.000815 + f+3 : 0.001688 + f-3 : 0.001843 + 10 S s : 0.013046 s : 0.013046 + pz : 0.195403 p : 0.555529 + px : 0.180873 + py : 0.179253 + dz2 : 0.009677 d : 0.044486 + dxz : 0.010172 + dyz : 0.002571 + dx2y2 : 0.011230 + dxy : 0.010837 + f0 : 0.002227 f : 0.010339 + f+1 : 0.001924 + f-1 : 0.001119 + f+2 : 0.000922 + f-2 : 0.000419 + f+3 : 0.001811 + f-3 : 0.001917 + 11 S s : 0.011467 s : 0.011467 + pz : 0.113608 p : 0.238068 + px : 0.007756 + py : 0.116705 + dz2 : 0.007018 d : 0.030906 + dxz : 0.002712 + dyz : 0.005202 + dx2y2 : 0.013837 + dxy : 0.002137 + f0 : 0.000303 f : 0.004539 + f+1 : 0.000461 + f-1 : 0.000701 + f+2 : 0.000897 + f-2 : 0.000620 + f+3 : 0.000475 + f-3 : 0.001082 + 12 S s : 0.013672 s : 0.013672 + pz : 0.035227 p : 0.273683 + px : 0.133043 + py : 0.105413 + dz2 : 0.000785 d : 0.026808 + dxz : 0.004481 + dyz : 0.009970 + dx2y2 : 0.004011 + dxy : 0.007562 + f0 : 0.000486 f : 0.004269 + f+1 : 0.000329 + f-1 : 0.000642 + f+2 : 0.000378 + f-2 : 0.000167 + f+3 : 0.000940 + f-3 : 0.001326 + 13 C s : 0.001075 s : 0.001075 + pz : 0.008115 p : 0.007305 + px : -0.004599 + py : 0.003790 + dz2 : 0.006146 d : 0.024171 + dxz : 0.007434 + dyz : 0.004067 + dx2y2 : 0.004144 + dxy : 0.002380 + f0 : 0.000444 f : 0.001988 + f+1 : 0.000148 + f-1 : 0.000250 + f+2 : 0.000407 + f-2 : 0.000467 + f+3 : 0.000189 + f-3 : 0.000082 + 14 C s : 0.001305 s : 0.001305 + pz : 0.002716 p : 0.022418 + px : 0.018920 + py : 0.000783 + dz2 : 0.000581 d : 0.000319 + dxz : -0.000639 + dyz : 0.000432 + dx2y2 : -0.000016 + dxy : -0.000039 + f0 : 0.000040 f : -0.000060 + f+1 : -0.000065 + f-1 : 0.000028 + f+2 : 0.000006 + f-2 : -0.000049 + f+3 : -0.000001 + f-3 : -0.000020 + 15 C s : 0.000396 s : 0.000396 + pz : 0.000868 p : 0.004521 + px : 0.000988 + py : 0.002665 + dz2 : 0.000856 d : 0.003197 + dxz : 0.001102 + dyz : 0.000228 + dx2y2 : 0.000400 + dxy : 0.000611 + f0 : 0.000085 f : 0.000370 + f+1 : 0.000075 + f-1 : 0.000034 + f+2 : 0.000020 + f-2 : 0.000104 + f+3 : 0.000045 + f-3 : 0.000005 + 16 C s : 0.001196 s : 0.001196 + pz : 0.000637 p : 0.022728 + px : 0.018917 + py : 0.003173 + dz2 : 0.000136 d : 0.000597 + dxz : -0.000107 + dyz : 0.000913 + dx2y2 : 0.000401 + dxy : -0.000747 + f0 : 0.000065 f : 0.000033 + f+1 : -0.000007 + f-1 : 0.000045 + f+2 : 0.000040 + f-2 : -0.000028 + f+3 : -0.000066 + f-3 : -0.000015 + 17 C s : 0.000976 s : 0.000976 + pz : 0.003755 p : 0.025767 + px : 0.019596 + py : 0.002417 + dz2 : 0.000198 d : 0.000800 + dxz : -0.000516 + dyz : 0.001215 + dx2y2 : 0.000010 + dxy : -0.000107 + f0 : 0.000016 f : -0.000105 + f+1 : -0.000051 + f-1 : -0.000003 + f+2 : 0.000010 + f-2 : -0.000064 + f+3 : -0.000014 + f-3 : 0.000000 + 18 C s : 0.001539 s : 0.001539 + pz : -0.001592 p : 0.007706 + px : 0.008296 + py : 0.001002 + dz2 : 0.001406 d : 0.019929 + dxz : 0.008898 + dyz : 0.000700 + dx2y2 : 0.002648 + dxy : 0.006276 + f0 : 0.000257 f : 0.001607 + f+1 : 0.000256 + f-1 : 0.000117 + f+2 : 0.000230 + f-2 : 0.000146 + f+3 : 0.000252 + f-3 : 0.000348 + 19 C s : 0.001102 s : 0.001102 + pz : 0.009364 p : 0.019077 + px : 0.002316 + py : 0.007396 + dz2 : 0.000085 d : 0.000497 + dxz : 0.000036 + dyz : 0.000067 + dx2y2 : -0.000009 + dxy : 0.000317 + f0 : -0.000022 f : -0.000002 + f+1 : -0.000006 + f-1 : -0.000018 + f+2 : 0.000019 + f-2 : 0.000012 + f+3 : 0.000019 + f-3 : -0.000007 + 20 C s : 0.000918 s : 0.000918 + pz : 0.008354 p : 0.017096 + px : 0.002784 + py : 0.005958 + dz2 : 0.000092 d : 0.000523 + dxz : -0.000287 + dyz : 0.000093 + dx2y2 : 0.000780 + dxy : -0.000155 + f0 : -0.000017 f : -0.000045 + f+1 : -0.000022 + f-1 : 0.000006 + f+2 : -0.000007 + f-2 : 0.000001 + f+3 : -0.000002 + f-3 : -0.000005 + 21 C s : 0.000271 s : 0.000271 + pz : 0.000281 p : 0.002403 + px : 0.001075 + py : 0.001046 + dz2 : 0.000969 d : 0.002391 + dxz : 0.000421 + dyz : 0.000199 + dx2y2 : 0.000073 + dxy : 0.000730 + f0 : 0.000028 f : 0.000252 + f+1 : 0.000078 + f-1 : 0.000044 + f+2 : 0.000019 + f-2 : 0.000049 + f+3 : 0.000014 + f-3 : 0.000020 + 22 C s : 0.001339 s : 0.001339 + pz : 0.002813 p : 0.026145 + px : 0.019513 + py : 0.003818 + dz2 : -0.000144 d : 0.000830 + dxz : 0.000124 + dyz : 0.001390 + dx2y2 : -0.000298 + dxy : -0.000242 + f0 : 0.000056 f : -0.000073 + f+1 : -0.000008 + f-1 : -0.000022 + f+2 : 0.000010 + f-2 : -0.000004 + f+3 : -0.000043 + f-3 : -0.000062 + 23 C s : 0.000290 s : 0.000290 + pz : 0.000663 p : 0.008521 + px : 0.000787 + py : 0.007071 + dz2 : 0.000176 d : 0.002253 + dxz : 0.001527 + dyz : -0.000018 + dx2y2 : 0.000462 + dxy : 0.000106 + f0 : 0.000004 f : 0.000267 + f+1 : 0.000163 + f-1 : 0.000034 + f+2 : 0.000012 + f-2 : 0.000034 + f+3 : 0.000011 + f-3 : 0.000010 + 24 C s : 0.001720 s : 0.001720 + pz : 0.018212 p : 0.020992 + px : 0.001690 + py : 0.001090 + dz2 : 0.001009 d : 0.002697 + dxz : 0.001101 + dyz : 0.000332 + dx2y2 : 0.000125 + dxy : 0.000130 + f0 : 0.000052 f : 0.000221 + f+1 : 0.000019 + f-1 : 0.000017 + f+2 : 0.000087 + f-2 : 0.000023 + f+3 : 0.000015 + f-3 : 0.000008 + 25 C s : -0.000146 s : -0.000146 + pz : -0.000591 p : -0.007393 + px : -0.006179 + py : -0.000623 + dz2 : 0.001589 d : 0.006772 + dxz : 0.003493 + dyz : 0.000721 + dx2y2 : 0.000693 + dxy : 0.000277 + f0 : 0.000057 f : 0.000674 + f+1 : 0.000070 + f-1 : 0.000092 + f+2 : 0.000126 + f-2 : 0.000253 + f+3 : 0.000026 + f-3 : 0.000049 + 26 H s : 0.000775 s : 0.000775 + pz : -0.000004 p : -0.000194 + px : -0.000145 + py : -0.000045 + 27 C s : 0.000442 s : 0.000442 + pz : 0.003289 p : 0.003488 + px : 0.000179 + py : 0.000020 + dz2 : 0.001262 d : 0.003330 + dxz : 0.000253 + dyz : 0.000044 + dx2y2 : 0.000121 + dxy : 0.001650 + f0 : 0.000099 f : 0.000351 + f+1 : 0.000016 + f-1 : 0.000008 + f+2 : 0.000010 + f-2 : 0.000022 + f+3 : 0.000173 + f-3 : 0.000023 + 28 C s : -0.000112 s : -0.000112 + pz : -0.000561 p : -0.007142 + px : -0.005891 + py : -0.000690 + dz2 : 0.000550 d : 0.006509 + dxz : 0.000651 + dyz : 0.000944 + dx2y2 : 0.002291 + dxy : 0.002073 + f0 : 0.000086 f : 0.000656 + f+1 : 0.000066 + f-1 : 0.000097 + f+2 : 0.000101 + f-2 : 0.000080 + f+3 : 0.000124 + f-3 : 0.000101 + 29 H s : 0.000667 s : 0.000667 + pz : -0.000026 p : -0.000189 + px : -0.000138 + py : -0.000025 + 30 C s : -0.000014 s : -0.000014 + pz : 0.000030 p : 0.001798 + px : 0.001575 + py : 0.000193 + dz2 : 0.000603 d : 0.002059 + dxz : 0.000533 + dyz : 0.000257 + dx2y2 : 0.000572 + dxy : 0.000093 + f0 : 0.000035 f : 0.000244 + f+1 : 0.000021 + f-1 : 0.000102 + f+2 : 0.000018 + f-2 : 0.000017 + f+3 : 0.000006 + f-3 : 0.000044 + 31 C s : 0.000866 s : 0.000866 + pz : 0.010682 p : 0.012942 + px : 0.001342 + py : 0.000919 + dz2 : 0.001975 d : 0.005943 + dxz : 0.001375 + dyz : 0.000278 + dx2y2 : 0.000915 + dxy : 0.001400 + f0 : 0.000032 f : 0.000691 + f+1 : 0.000129 + f-1 : 0.000006 + f+2 : 0.000068 + f-2 : 0.000133 + f+3 : 0.000114 + f-3 : 0.000210 + 32 C s : 0.000093 s : 0.000093 + pz : 0.000074 p : 0.001515 + px : 0.000870 + py : 0.000570 + dz2 : 0.000015 d : 0.000237 + dxz : 0.000055 + dyz : 0.000079 + dx2y2 : 0.000055 + dxy : 0.000033 + f0 : 0.000001 f : 0.000008 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : -0.000000 + f+3 : 0.000001 + f-3 : -0.000000 + 33 H s : -0.000005 s : -0.000005 + pz : 0.000003 p : 0.000045 + px : 0.000028 + py : 0.000015 + 34 C s : 0.000028 s : 0.000028 + pz : 0.000018 p : 0.000428 + px : 0.000212 + py : 0.000199 + dz2 : 0.000013 d : 0.000425 + dxz : 0.000142 + dyz : 0.000059 + dx2y2 : 0.000203 + dxy : 0.000008 + f0 : 0.000002 f : 0.000039 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000008 + f-3 : 0.000010 + 35 C s : 0.000279 s : 0.000279 + pz : 0.000121 p : 0.002381 + px : 0.000882 + py : 0.001378 + dz2 : 0.000072 d : 0.000394 + dxz : 0.000045 + dyz : 0.000028 + dx2y2 : 0.000090 + dxy : 0.000159 + f0 : -0.000001 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000006 + f+2 : 0.000013 + f-2 : 0.000002 + f+3 : 0.000007 + f-3 : -0.000001 + 36 H s : 0.000109 s : 0.000109 + pz : 0.000019 p : 0.000052 + px : 0.000019 + py : 0.000015 + 37 C s : 0.000196 s : 0.000196 + pz : 0.000266 p : 0.003052 + px : 0.000554 + py : 0.002232 + dz2 : 0.000111 d : 0.000637 + dxz : 0.000125 + dyz : -0.000008 + dx2y2 : 0.000191 + dxy : 0.000219 + f0 : 0.000020 f : 0.000052 + f+1 : -0.000002 + f-1 : 0.000010 + f+2 : -0.000002 + f-2 : -0.000001 + f+3 : 0.000028 + f-3 : -0.000001 + 38 C s : 0.001610 s : 0.001610 + pz : 0.006932 p : 0.007202 + px : -0.004605 + py : 0.004876 + dz2 : 0.008764 d : 0.024786 + dxz : 0.005941 + dyz : 0.000713 + dx2y2 : 0.004418 + dxy : 0.004950 + f0 : 0.000448 f : 0.002142 + f+1 : 0.000116 + f-1 : 0.000428 + f+2 : 0.000332 + f-2 : 0.000583 + f+3 : 0.000115 + f-3 : 0.000119 + 39 C s : 0.000242 s : 0.000242 + pz : 0.000089 p : 0.001015 + px : 0.000310 + py : 0.000616 + dz2 : 0.000088 d : 0.000553 + dxz : 0.000017 + dyz : 0.000071 + dx2y2 : 0.000284 + dxy : 0.000093 + f0 : 0.000011 f : 0.000066 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000036 + f-2 : 0.000002 + f+3 : 0.000008 + f-3 : 0.000006 + 40 C s : 0.001487 s : 0.001487 + pz : 0.000986 p : 0.004129 + px : 0.001362 + py : 0.001782 + dz2 : 0.000515 d : 0.001838 + dxz : 0.000159 + dyz : 0.000077 + dx2y2 : 0.000022 + dxy : 0.001064 + f0 : 0.000003 f : 0.000040 + f+1 : 0.000002 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000008 + f-3 : 0.000015 + 41 H s : 0.001268 s : 0.001268 + pz : 0.000147 p : 0.000352 + px : 0.000025 + py : 0.000179 + 42 H s : 0.001151 s : 0.001151 + pz : 0.000031 p : 0.000096 + px : 0.000007 + py : 0.000058 + 43 H s : 0.001289 s : 0.001289 + pz : 0.000107 p : 0.000259 + px : 0.000067 + py : 0.000084 + 44 C s : 0.001450 s : 0.001450 + pz : -0.003652 p : 0.007764 + px : 0.011036 + py : 0.000380 + dz2 : 0.000738 d : 0.020654 + dxz : 0.010140 + dyz : 0.000698 + dx2y2 : 0.001008 + dxy : 0.008070 + f0 : 0.000105 f : 0.001695 + f+1 : 0.000071 + f-1 : 0.000273 + f+2 : 0.000430 + f-2 : 0.000077 + f+3 : 0.000193 + f-3 : 0.000546 + 45 C s : 0.000365 s : 0.000365 + pz : 0.000324 p : 0.001803 + px : 0.000293 + py : 0.001186 + dz2 : 0.000041 d : 0.000181 + dxz : 0.000005 + dyz : 0.000010 + dx2y2 : 0.000067 + dxy : 0.000059 + f0 : 0.000001 f : 0.000016 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000004 + f-3 : 0.000004 + 46 H s : 0.000004 s : 0.000004 + pz : 0.000007 p : 0.000054 + px : 0.000009 + py : 0.000038 + 47 H s : 0.000005 s : 0.000005 + pz : 0.000012 p : 0.000060 + px : 0.000007 + py : 0.000041 + 48 H s : 0.001156 s : 0.001156 + pz : 0.000072 p : 0.000485 + px : 0.000026 + py : 0.000388 + 49 C s : 0.000213 s : 0.000213 + pz : 0.003155 p : 0.003848 + px : 0.000406 + py : 0.000288 + dz2 : 0.000072 d : 0.000754 + dxz : 0.000368 + dyz : 0.000173 + dx2y2 : 0.000108 + dxy : 0.000033 + f0 : -0.000000 f : 0.000074 + f+1 : -0.000002 + f-1 : 0.000001 + f+2 : 0.000013 + f-2 : 0.000041 + f+3 : 0.000021 + f-3 : 0.000000 + 50 C s : 0.000849 s : 0.000849 + pz : 0.000409 p : 0.003418 + px : 0.001168 + py : 0.001840 + dz2 : 0.000275 d : 0.001300 + dxz : 0.000085 + dyz : 0.000081 + dx2y2 : 0.000124 + dxy : 0.000735 + f0 : 0.000010 f : 0.000093 + f+1 : 0.000018 + f-1 : 0.000011 + f+2 : 0.000010 + f-2 : 0.000004 + f+3 : 0.000038 + f-3 : 0.000002 + 51 C s : -0.000100 s : -0.000100 + pz : -0.002624 p : -0.004411 + px : 0.000049 + py : -0.001836 + dz2 : 0.000762 d : 0.004369 + dxz : 0.001378 + dyz : 0.000358 + dx2y2 : 0.001312 + dxy : 0.000559 + f0 : 0.000100 f : 0.000432 + f+1 : 0.000025 + f-1 : 0.000090 + f+2 : 0.000033 + f-2 : 0.000020 + f+3 : 0.000042 + f-3 : 0.000122 + 52 H s : 0.000478 s : 0.000478 + pz : -0.000077 p : -0.000118 + px : -0.000009 + py : -0.000032 + 53 C s : -0.000133 s : -0.000133 + pz : -0.000112 p : -0.005690 + px : -0.005783 + py : 0.000204 + dz2 : 0.000429 d : 0.005623 + dxz : 0.004346 + dyz : 0.000173 + dx2y2 : 0.000286 + dxy : 0.000388 + f0 : 0.000026 f : 0.000553 + f+1 : 0.000102 + f-1 : 0.000030 + f+2 : 0.000017 + f-2 : 0.000337 + f+3 : 0.000033 + f-3 : 0.000009 + 54 H s : 0.000733 s : 0.000733 + pz : 0.000004 p : -0.000156 + px : -0.000135 + py : -0.000025 + 55 C s : 0.000177 s : 0.000177 + pz : 0.000704 p : 0.000786 + px : 0.000052 + py : 0.000030 + dz2 : 0.000094 d : 0.000811 + dxz : 0.000073 + dyz : 0.000531 + dx2y2 : 0.000030 + dxy : 0.000083 + f0 : 0.000008 f : 0.000077 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000032 + f-2 : 0.000021 + f+3 : 0.000004 + f-3 : 0.000004 + 56 H s : 0.000255 s : 0.000255 + pz : 0.000003 p : 0.000015 + px : 0.000011 + py : 0.000000 + 57 C s : 0.000771 s : 0.000771 + pz : 0.002939 p : 0.030250 + px : 0.024111 + py : 0.003201 + dz2 : -0.000108 d : -0.001039 + dxz : -0.000187 + dyz : -0.000050 + dx2y2 : -0.000141 + dxy : -0.000554 + f0 : -0.000033 f : -0.000290 + f+1 : -0.000052 + f-1 : -0.000015 + f+2 : -0.000012 + f-2 : -0.000052 + f+3 : -0.000055 + f-3 : -0.000070 + 58 H s : -0.000759 s : -0.000759 + pz : 0.000126 p : 0.000840 + px : 0.000621 + py : 0.000093 + 59 C s : 0.001210 s : 0.001210 + pz : 0.012473 p : 0.019073 + px : 0.002488 + py : 0.004112 + dz2 : 0.000104 d : 0.000697 + dxz : -0.000283 + dyz : -0.000032 + dx2y2 : 0.000939 + dxy : -0.000031 + f0 : -0.000030 f : -0.000043 + f+1 : -0.000024 + f-1 : -0.000018 + f+2 : 0.000004 + f-2 : -0.000018 + f+3 : -0.000009 + f-3 : 0.000052 + 60 C s : 0.000055 s : 0.000055 + pz : 0.000034 p : 0.001208 + px : 0.000993 + py : 0.000181 + dz2 : 0.000010 d : 0.000046 + dxz : 0.000010 + dyz : 0.000003 + dx2y2 : 0.000000 + dxy : 0.000022 + f0 : -0.000000 f : 0.000000 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : -0.000001 + f-3 : -0.000001 + 61 C s : 0.000374 s : 0.000374 + pz : 0.000318 p : 0.002065 + px : 0.000279 + py : 0.001468 + dz2 : 0.000272 d : 0.001587 + dxz : 0.000029 + dyz : 0.000467 + dx2y2 : 0.000274 + dxy : 0.000544 + f0 : 0.000011 f : 0.000176 + f+1 : 0.000024 + f-1 : 0.000011 + f+2 : 0.000021 + f-2 : 0.000042 + f+3 : 0.000025 + f-3 : 0.000043 + 62 C s : 0.000431 s : 0.000431 + pz : 0.000628 p : 0.001626 + px : 0.000811 + py : 0.000187 + dz2 : 0.000072 d : 0.002654 + dxz : 0.000694 + dyz : 0.001529 + dx2y2 : 0.000130 + dxy : 0.000230 + f0 : 0.000077 f : 0.000238 + f+1 : 0.000006 + f-1 : 0.000007 + f+2 : 0.000009 + f-2 : 0.000101 + f+3 : 0.000013 + f-3 : 0.000025 + 63 H s : 0.001049 s : 0.001049 + pz : -0.000002 p : 0.000012 + px : 0.000017 + py : -0.000003 + 64 H s : 0.000770 s : 0.000770 + pz : 0.000036 p : 0.000124 + px : 0.000060 + py : 0.000027 + 65 H s : 0.000754 s : 0.000754 + pz : 0.000007 p : 0.000000 + px : 0.000001 + py : -0.000008 + 66 C s : 0.000010 s : 0.000010 + pz : -0.000070 p : 0.000545 + px : 0.000001 + py : 0.000614 + dz2 : 0.000197 d : 0.000732 + dxz : 0.000086 + dyz : 0.000384 + dx2y2 : 0.000016 + dxy : 0.000049 + f0 : 0.000006 f : 0.000072 + f+1 : 0.000012 + f-1 : 0.000003 + f+2 : 0.000028 + f-2 : 0.000014 + f+3 : 0.000001 + f-3 : 0.000008 + 67 H s : 0.000040 s : 0.000040 + pz : -0.000003 p : 0.000012 + px : 0.000005 + py : 0.000010 + 68 C s : 0.000892 s : 0.000892 + pz : 0.012219 p : 0.018074 + px : 0.001602 + py : 0.004253 + dz2 : 0.000030 d : 0.000952 + dxz : -0.000427 + dyz : 0.000086 + dx2y2 : 0.001021 + dxy : 0.000243 + f0 : -0.000019 f : -0.000043 + f+1 : -0.000022 + f-1 : -0.000024 + f+2 : 0.000002 + f-2 : -0.000011 + f+3 : -0.000004 + f-3 : 0.000035 + 69 C s : 0.000581 s : 0.000581 + pz : 0.000476 p : 0.002406 + px : 0.001410 + py : 0.000521 + dz2 : 0.000060 d : 0.000877 + dxz : 0.000478 + dyz : 0.000044 + dx2y2 : 0.000091 + dxy : 0.000205 + f0 : 0.000015 f : 0.000104 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000045 + f+3 : 0.000025 + f-3 : 0.000003 + 70 C s : 0.000480 s : 0.000480 + pz : 0.000391 p : 0.004087 + px : 0.002895 + py : 0.000801 + dz2 : 0.000028 d : 0.001588 + dxz : 0.000500 + dyz : 0.000344 + dx2y2 : 0.000291 + dxy : 0.000426 + f0 : 0.000010 f : 0.000194 + f+1 : 0.000013 + f-1 : 0.000031 + f+2 : 0.000016 + f-2 : 0.000076 + f+3 : 0.000023 + f-3 : 0.000026 + 71 C s : 0.000319 s : 0.000319 + pz : 0.000571 p : 0.004397 + px : 0.001044 + py : 0.002781 + dz2 : 0.000141 d : 0.000551 + dxz : 0.000042 + dyz : 0.000130 + dx2y2 : 0.000180 + dxy : 0.000058 + f0 : 0.000001 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000018 + f-2 : 0.000004 + f+3 : 0.000005 + f-3 : 0.000002 + 72 C s : 0.000492 s : 0.000492 + pz : 0.003453 p : 0.004086 + px : 0.000294 + py : 0.000339 + dz2 : 0.000202 d : 0.000424 + dxz : 0.000139 + dyz : 0.000053 + dx2y2 : 0.000027 + dxy : 0.000004 + f0 : 0.000016 f : 0.000040 + f+1 : -0.000003 + f-1 : -0.000003 + f+2 : 0.000010 + f-2 : 0.000019 + f+3 : 0.000001 + f-3 : 0.000000 + 73 C s : 0.000511 s : 0.000511 + pz : 0.010997 p : 0.019853 + px : 0.001000 + py : 0.007856 + dz2 : -0.000456 d : -0.000576 + dxz : 0.000053 + dyz : -0.000025 + dx2y2 : -0.000105 + dxy : -0.000042 + f0 : -0.000019 f : -0.000180 + f+1 : -0.000049 + f-1 : -0.000046 + f+2 : -0.000014 + f-2 : -0.000016 + 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: 0.000006 + f-1 : 0.000002 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000034 + f-3 : 0.000001 +141 H s : 0.000187 s : 0.000187 + pz : 0.000003 p : 0.000005 + px : -0.000002 + py : 0.000004 +142 H s : 0.000023 s : 0.000023 + pz : 0.000001 p : 0.000007 + px : 0.000002 + py : 0.000004 +143 H s : 0.000181 s : 0.000181 + pz : 0.000002 p : 0.000079 + px : 0.000015 + py : 0.000062 +144 C s : 0.000045 s : 0.000045 + pz : 0.000150 p : 0.001514 + px : 0.001317 + py : 0.000047 + dz2 : 0.000033 d : 0.000645 + dxz : 0.000005 + dyz : 0.000115 + dx2y2 : 0.000051 + dxy : 0.000442 + f0 : 0.000001 f : 0.000057 + f+1 : 0.000002 + f-1 : 0.000018 + f+2 : 0.000003 + f-2 : 0.000025 + f+3 : 0.000002 + f-3 : 0.000007 +145 H s : 0.000011 s : 0.000011 + pz : 0.000008 p : 0.000043 + px : 0.000034 + py : 0.000001 +146 C s : 0.000896 s : 0.000896 + pz : 0.000897 p : 0.004889 + px : 0.002055 + py : 0.001938 + dz2 : 0.000214 d : 0.000964 + dxz : 0.000019 + dyz : 0.000244 + dx2y2 : 0.000309 + dxy : 0.000178 + f0 : 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-0.000000 + py : -0.000002 +154 C s : 0.000265 s : 0.000265 + pz : 0.000496 p : 0.001944 + px : 0.000811 + py : 0.000638 + dz2 : 0.000142 d : 0.000895 + dxz : 0.000268 + dyz : 0.000069 + dx2y2 : 0.000086 + dxy : 0.000329 + f0 : 0.000011 f : 0.000082 + f+1 : 0.000015 + f-1 : 0.000018 + f+2 : 0.000003 + f-2 : 0.000026 + f+3 : 0.000009 + f-3 : 0.000001 +155 H s : 0.000363 s : 0.000363 + pz : 0.000029 p : 0.000057 + px : 0.000006 + py : 0.000023 +156 H s : 0.000028 s : 0.000028 + pz : 0.000017 p : 0.000063 + px : 0.000029 + py : 0.000018 +157 H s : 0.001499 s : 0.001499 + pz : 0.000212 p : 0.000473 + px : 0.000073 + py : 0.000189 +158 C s : 0.000564 s : 0.000564 + pz : 0.000110 p : 0.003007 + px : 0.000453 + py : 0.002444 + dz2 : 0.000107 d : 0.000374 + dxz : 0.000025 + dyz : -0.000007 + dx2y2 : 0.000040 + dxy : 0.000209 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000009 + f-1 : 0.000002 + f+2 : 0.000002 + f-2 : -0.000000 + f+3 : 0.000014 + f-3 : 0.000000 +159 H s : 0.001330 s : 0.001330 + pz : 0.000034 p : 0.000725 + px : 0.000124 + py : 0.000567 +160 H s : -0.000020 s : -0.000020 + pz : 0.000026 p : 0.000097 + px : 0.000012 + py : 0.000060 +161 H s : 0.000088 s : 0.000088 + pz : 0.000004 p : 0.000094 + px : 0.000008 + py : 0.000082 +162 C s : 0.000932 s : 0.000932 + pz : 0.000365 p : 0.003792 + px : 0.001489 + py : 0.001938 + dz2 : 0.000126 d : 0.000628 + dxz : 0.000046 + dyz : 0.000066 + dx2y2 : 0.000164 + dxy : 0.000226 + f0 : 0.000001 f : 0.000022 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000007 +163 H s : 0.002360 s : 0.002360 + pz : 0.000059 p : 0.001057 + px : 0.000456 + py : 0.000542 +164 H s : 0.000233 s : 0.000233 + pz : 0.000004 p : 0.000114 + px : 0.000044 + py : 0.000065 +165 H s : 0.000119 s : 0.000119 + pz : 0.000042 p : 0.000090 + px : 0.000005 + py : 0.000043 +166 C s : 0.000237 s : 0.000237 + pz : 0.000290 p : 0.002859 + px : 0.000169 + py : 0.002400 + dz2 : 0.000057 d : 0.000597 + dxz : 0.000052 + dyz : 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0.000548 + dxz : 0.000108 + dyz : 0.000247 + dx2y2 : 0.000113 + dxy : 0.000051 + f0 : 0.000002 f : 0.000037 + f+1 : 0.000000 + f-1 : 0.000012 + f+2 : -0.000001 + f-2 : 0.000008 + f+3 : 0.000013 + f-3 : 0.000001 +173 H s : -0.000017 s : -0.000017 + pz : 0.000006 p : 0.000088 + px : 0.000015 + py : 0.000067 +174 C s : -0.000036 s : -0.000036 + pz : -0.003843 p : -0.004580 + px : 0.000352 + py : -0.001089 + dz2 : 0.000247 d : 0.004553 + dxz : 0.002688 + dyz : 0.000514 + dx2y2 : 0.000274 + dxy : 0.000831 + f0 : 0.000038 f : 0.000446 + f+1 : 0.000061 + f-1 : 0.000069 + f+2 : 0.000097 + f-2 : 0.000058 + f+3 : 0.000043 + f-3 : 0.000080 +175 H s : 0.000494 s : 0.000494 + pz : -0.000101 p : -0.000126 + px : 0.000001 + py : -0.000027 +176 C s : -0.000083 s : -0.000083 + pz : -0.004031 p : -0.004761 + px : 0.000545 + py : -0.001275 + dz2 : 0.000808 d : 0.004699 + dxz : 0.002439 + dyz : 0.000298 + dx2y2 : 0.000276 + dxy : 0.000878 + f0 : 0.000054 f : 0.000459 + f+1 : 0.000035 + f-1 : 0.000101 + f+2 : 0.000120 + f-2 : 0.000031 + f+3 : 0.000039 + f-3 : 0.000079 +177 H s : 0.000603 s : 0.000603 + pz : -0.000092 p : -0.000125 + px : 0.000011 + py : -0.000044 +178 C s : 0.000039 s : 0.000039 + pz : 0.000054 p : 0.000090 + px : -0.000121 + py : 0.000157 + dz2 : 0.000536 d : 0.001469 + dxz : 0.000528 + dyz : 0.000111 + dx2y2 : 0.000158 + dxy : 0.000137 + f0 : 0.000014 f : 0.000145 + f+1 : 0.000064 + f-1 : 0.000002 + f+2 : 0.000039 + f-2 : 0.000002 + f+3 : 0.000014 + f-3 : 0.000010 +179 H s : 0.000498 s : 0.000498 + pz : -0.000003 p : -0.000017 + px : -0.000007 + py : -0.000007 +180 H s : 0.000538 s : 0.000538 + pz : -0.000001 p : -0.000008 + px : -0.000006 + py : -0.000001 +181 H s : 0.000037 s : 0.000037 + pz : -0.000001 p : -0.000006 + px : -0.000006 + py : 0.000001 +182 C s : 0.000034 s : 0.000034 + pz : 0.000049 p : 0.000106 + px : 0.000002 + py : 0.000056 + dz2 : 0.000137 d : 0.001196 + dxz : 0.000031 + dyz : 0.000228 + dx2y2 : 0.000651 + dxy : 0.000149 + f0 : 0.000007 f : 0.000119 + f+1 : 0.000010 + f-1 : 0.000002 + f+2 : 0.000014 + f-2 : 0.000004 + f+3 : 0.000006 + f-3 : 0.000077 +183 H s : 0.000005 s : 0.000005 + pz : 0.000001 p : 0.000000 + px : 0.000001 + py : -0.000003 +184 H s : 0.000557 s : 0.000557 + pz : 0.000001 p : 0.000002 + px : 0.000004 + py : -0.000002 +185 H s : 0.000461 s : 0.000461 + pz : -0.000004 p : -0.000007 + px : -0.000001 + py : -0.000002 +186 C s : -0.000018 s : -0.000018 + pz : -0.000057 p : -0.000004 + px : 0.000006 + py : 0.000046 + dz2 : 0.000083 d : 0.000450 + dxz : 0.000133 + dyz : 0.000181 + dx2y2 : 0.000038 + dxy : 0.000015 + f0 : 0.000011 f : 0.000039 + f+1 : 0.000003 + f-1 : 0.000005 + f+2 : 0.000014 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000003 +187 H s : 0.000321 s : 0.000321 + pz : -0.000003 p : -0.000004 + px : -0.000001 + py : -0.000001 +188 H s : 0.000062 s : 0.000062 + pz : -0.000002 p : -0.000001 + px : -0.000001 + py : 0.000002 +189 H s : 0.000091 s : 0.000091 + pz : -0.000002 p : -0.000002 + px : 0.000001 + py : -0.000001 +190 C s : 0.000370 s : 0.000370 + pz : 0.000874 p : 0.002302 + px : 0.001283 + py : 0.000145 + dz2 : 0.000036 d : 0.000545 + dxz : 0.000145 + dyz : 0.000097 + dx2y2 : 0.000040 + dxy : 0.000228 + f0 : 0.000002 f : 0.000045 + f+1 : 0.000008 + f-1 : 0.000010 + f+2 : 0.000010 + f-2 : 0.000004 + f+3 : 0.000007 + f-3 : 0.000006 +191 H s : 0.000021 s : 0.000021 + pz : 0.000028 p : 0.000071 + px : 0.000042 + py : 0.000001 +192 H s : 0.001300 s : 0.001300 + pz : 0.000350 p : 0.000597 + px : 0.000212 + py : 0.000035 +193 H s : 0.000222 s : 0.000222 + pz : 0.000043 p : 0.000069 + px : 0.000018 + py : 0.000008 +194 C s : 0.000517 s : 0.000517 + pz : 0.015057 p : 0.019998 + px : 0.000372 + py : 0.004568 + dz2 : -0.000365 d : -0.000559 + dxz : 0.000177 + dyz : -0.000251 + dx2y2 : -0.000164 + dxy : 0.000042 + f0 : -0.000016 f : -0.000181 + f+1 : -0.000038 + f-1 : -0.000060 + f+2 : -0.000004 + f-2 : -0.000033 + f+3 : -0.000028 + f-3 : -0.000002 +195 H s : -0.000513 s : -0.000513 + pz : 0.000387 p : 0.000577 + px : 0.000073 + py : 0.000117 +196 C s : 0.000314 s : 0.000314 + pz : 0.000151 p : 0.003138 + px : 0.000315 + py : 0.002672 + dz2 : 0.000025 d : 0.000741 + dxz : 0.000033 + dyz : 0.000052 + dx2y2 : 0.000196 + dxy : 0.000434 + f0 : 0.000002 f : 0.000061 + f+1 : 0.000004 + f-1 : 0.000005 + f+2 : 0.000009 + f-2 : 0.000029 + f+3 : 0.000009 + f-3 : 0.000003 +197 C s : -0.000012 s : -0.000012 + pz : -0.000016 p : -0.000006 + px : 0.000037 + py : -0.000027 + dz2 : 0.000040 d : 0.000328 + dxz : 0.000198 + dyz : 0.000013 + dx2y2 : 0.000005 + dxy : 0.000073 + f0 : 0.000001 f : 0.000023 + f+1 : 0.000000 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000009 + f+3 : 0.000010 + f-3 : 0.000000 +198 H s : 0.000022 s : 0.000022 + pz : 0.000000 p : -0.000001 + px : 0.000000 + py : -0.000001 +199 H s : 0.000103 s : 0.000103 + pz : -0.000001 p : -0.000003 + px : -0.000002 + py : -0.000000 +200 H s : 0.000207 s : 0.000207 + pz : -0.000002 p : -0.000004 + px : -0.000002 + py : -0.000000 +201 C s : 0.000071 s : 0.000071 + pz : -0.000005 p : 0.000222 + px : 0.000217 + py : 0.000010 + dz2 : 0.000036 d : 0.001223 + dxz : 0.000043 + dyz : 0.000952 + dx2y2 : 0.000125 + dxy : 0.000067 + f0 : 0.000014 f : 0.000115 + f+1 : 0.000006 + f-1 : 0.000058 + f+2 : 0.000019 + f-2 : 0.000010 + f+3 : 0.000004 + f-3 : 0.000004 +202 H s : 0.001059 s : 0.001059 + pz : 0.000009 p : 0.000037 + px : 0.000004 + py : 0.000025 +203 H s : 0.000095 s : 0.000095 + pz : -0.000001 p : -0.000002 + px : 0.000003 + py : -0.000004 +204 H s : 0.000339 s : 0.000339 + pz : 0.000001 p : -0.000002 + px : 0.000002 + py : -0.000005 +205 C s : 0.000061 s : 0.000061 + pz : 0.000060 p : 0.000250 + px : 0.000024 + py : 0.000166 + dz2 : 0.000034 d : 0.000355 + dxz : 0.000022 + dyz : 0.000261 + dx2y2 : 0.000010 + dxy : 0.000028 + f0 : 0.000005 f : 0.000030 + f+1 : 0.000001 + f-1 : 0.000015 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000000 +206 H s : 0.000345 s : 0.000345 + pz : 0.000001 p : 0.000033 + px : 0.000004 + py : 0.000028 +207 H s : 0.000043 s : 0.000043 + pz : -0.000001 p : 0.000005 + px : 0.000001 + py : 0.000004 +208 H s : 0.000049 s : 0.000049 + pz : -0.000001 p : 0.000003 + px : 0.000001 + py : 0.000003 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Fe 25.3798 26.0000 0.6202 7.5427 4.9433 2.5994 + 1 Fe 25.6424 26.0000 0.3576 7.8346 5.2355 2.5991 + 2 Fe 24.8069 26.0000 1.1931 6.2822 3.7248 2.5574 + 3 Fe 24.8514 26.0000 1.1486 6.1393 3.6298 2.5094 + 4 K 18.8835 19.0000 0.1165 1.2195 1.2195 -0.0000 + 5 S 16.6360 16.0000 -0.6360 2.3142 2.1572 0.1570 + 6 S 16.3577 16.0000 -0.3577 2.4692 2.3853 0.0839 + 7 S 16.5047 16.0000 -0.5047 2.3527 2.3079 0.0449 + 8 S 16.6010 16.0000 -0.6010 2.2966 2.1522 0.1445 + 9 S 16.6557 16.0000 -0.6557 2.2674 2.1102 0.1572 + 10 S 16.7104 16.0000 -0.7104 2.1939 2.0557 0.1382 + 11 S 16.4885 16.0000 -0.4885 2.3670 2.3257 0.0414 + 12 S 16.2923 16.0000 -0.2923 2.5725 2.5262 0.0463 + 13 C 6.0929 6.0000 -0.0929 3.9374 3.9360 0.0014 + 14 C 5.9375 6.0000 0.0625 3.3380 3.3371 0.0009 + 15 C 5.9337 6.0000 0.0663 3.2184 3.2184 0.0001 + 16 C 5.9741 6.0000 0.0259 3.3445 3.3435 0.0010 + 17 C 5.7583 6.0000 0.2417 3.1319 3.1307 0.0013 + 18 C 5.8626 6.0000 0.1374 3.7438 3.7435 0.0003 + 19 C 6.0838 6.0000 -0.0838 3.5185 3.5178 0.0007 + 20 C 5.9765 6.0000 0.0235 3.4102 3.4096 0.0006 + 21 C 5.7873 6.0000 0.2127 2.8840 2.8834 0.0005 + 22 C 5.9160 6.0000 0.0840 3.2574 3.2563 0.0011 + 23 C 5.8975 6.0000 0.1025 3.1229 3.1218 0.0011 + 24 C 5.9692 6.0000 0.0308 3.5593 3.5579 0.0013 + 25 C 6.1513 6.0000 -0.1513 3.8749 3.8747 0.0001 + 26 H 0.9022 1.0000 0.0978 0.9699 0.9699 0.0000 + 27 C 5.8758 6.0000 0.1242 3.1046 3.1046 -0.0000 + 28 C 6.2066 6.0000 -0.2066 3.8925 3.8924 0.0001 + 29 H 0.9000 1.0000 0.1000 0.9700 0.9700 0.0000 + 30 C 5.8527 6.0000 0.1473 3.0914 3.0911 0.0002 + 31 C 6.0476 6.0000 -0.0476 3.0541 3.0517 0.0024 + 32 C 6.3404 6.0000 -0.3404 3.8460 3.8459 0.0000 + 33 H 0.9289 1.0000 0.0711 0.9844 0.9844 0.0000 + 34 C 5.7827 6.0000 0.2173 3.5220 3.5220 -0.0000 + 35 C 6.2343 6.0000 -0.2343 3.8431 3.8430 0.0001 + 36 H 0.8933 1.0000 0.1067 0.9876 0.9876 0.0000 + 37 C 5.8937 6.0000 0.1063 3.7044 3.7044 0.0000 + 38 C 6.0638 6.0000 -0.0638 3.8237 3.8237 -0.0001 + 39 C 5.8868 6.0000 0.1132 3.5300 3.5300 0.0000 + 40 C 6.4014 6.0000 -0.4014 3.8730 3.8730 0.0001 + 41 H 0.8394 1.0000 0.1606 0.9812 0.9812 0.0000 + 42 H 0.8911 1.0000 0.1089 0.9676 0.9676 0.0000 + 43 H 0.8059 1.0000 0.1941 0.9506 0.9506 0.0000 + 44 C 5.8962 6.0000 0.1038 3.7273 3.7273 0.0001 + 45 C 6.3863 6.0000 -0.3863 3.8895 3.8895 0.0000 + 46 H 0.8829 1.0000 0.1171 0.9713 0.9713 0.0000 + 47 H 0.8604 1.0000 0.1396 0.9662 0.9662 0.0000 + 48 H 0.8577 1.0000 0.1423 0.9784 0.9784 0.0000 + 49 C 5.8059 6.0000 0.1941 3.6742 3.6741 0.0001 + 50 C 5.9601 6.0000 0.0399 3.6936 3.6933 0.0003 + 51 C 6.1538 6.0000 -0.1538 3.8710 3.8710 0.0000 + 52 H 0.8957 1.0000 0.1043 0.9703 0.9703 0.0000 + 53 C 6.1053 6.0000 -0.1053 3.8754 3.8753 0.0001 + 54 H 0.9057 1.0000 0.0943 0.9760 0.9760 0.0000 + 55 C 6.2519 6.0000 -0.2519 3.9145 3.9145 0.0000 + 56 H 0.9229 1.0000 0.0771 0.9808 0.9808 0.0000 + 57 C 6.1359 6.0000 -0.1359 3.8900 3.8886 0.0014 + 58 H 0.9083 1.0000 0.0917 0.9699 0.9699 0.0000 + 59 C 6.0069 6.0000 -0.0069 3.4845 3.4839 0.0007 + 60 C 5.7855 6.0000 0.2145 3.5195 3.5195 0.0000 + 61 C 5.7806 6.0000 0.2194 3.5734 3.5724 0.0009 + 62 C 6.4476 6.0000 -0.4476 3.9840 3.9839 0.0001 + 63 H 0.8907 1.0000 0.1093 0.9620 0.9620 0.0000 + 64 H 0.8508 1.0000 0.1492 0.9743 0.9743 0.0000 + 65 H 0.8383 1.0000 0.1617 0.9765 0.9765 0.0000 + 66 C 6.3126 6.0000 -0.3126 3.9830 3.9830 0.0000 + 67 H 0.9279 1.0000 0.0721 0.9831 0.9831 0.0000 + 68 C 5.9274 6.0000 0.0726 3.3688 3.3680 0.0008 + 69 C 5.9809 6.0000 0.0191 3.7221 3.7219 0.0002 + 70 C 5.9045 6.0000 0.0955 3.7068 3.7063 0.0005 + 71 C 5.8630 6.0000 0.1370 3.6701 3.6701 0.0000 + 72 C 5.8484 6.0000 0.1516 3.6878 3.6877 0.0001 + 73 C 6.1485 6.0000 -0.1485 3.9080 3.9074 0.0006 + 74 H 0.9059 1.0000 0.0941 0.9709 0.9709 0.0000 + 75 C 6.3263 6.0000 -0.3263 3.8461 3.8461 0.0000 + 76 H 0.9045 1.0000 0.0955 0.9763 0.9763 -0.0000 + 77 C 6.2915 6.0000 -0.2915 3.9390 3.9390 -0.0000 + 78 H 0.9337 1.0000 0.0663 0.9799 0.9799 0.0000 + 79 C 5.9024 6.0000 0.0976 3.0338 3.0332 0.0006 + 80 C 5.7531 6.0000 0.2469 3.6258 3.6257 0.0000 + 81 C 6.2956 6.0000 -0.2956 3.9574 3.9574 0.0000 + 82 H 0.9208 1.0000 0.0792 0.9830 0.9830 0.0000 + 83 C 6.1515 6.0000 -0.1515 3.8946 3.8946 0.0001 + 84 H 0.8994 1.0000 0.1006 0.9708 0.9708 0.0000 + 85 C 5.9485 6.0000 0.0515 3.0730 3.0728 0.0002 + 86 C 6.3397 6.0000 -0.3397 3.9874 3.9872 0.0002 + 87 H 0.8454 1.0000 0.1546 0.9220 0.9220 0.0000 + 88 C 6.2803 6.0000 -0.2803 3.9632 3.9632 0.0000 + 89 H 0.9361 1.0000 0.0639 0.9835 0.9835 0.0000 + 90 C 5.8437 6.0000 0.1563 3.6429 3.6428 0.0001 + 91 C 5.8983 6.0000 0.1017 3.7041 3.7031 0.0010 + 92 C 5.8006 6.0000 0.1994 3.6469 3.6457 0.0012 + 93 C 5.8721 6.0000 0.1279 3.5717 3.5717 0.0000 + 94 C 6.3348 6.0000 -0.3348 4.0026 4.0025 0.0000 + 95 H 0.9234 1.0000 0.0766 0.9831 0.9831 0.0000 + 96 C 5.7556 6.0000 0.2444 3.6697 3.6697 0.0000 + 97 C 6.4138 6.0000 -0.4138 3.9488 3.9487 0.0001 + 98 H 0.8547 1.0000 0.1453 0.9797 0.9797 0.0000 + 99 H 0.8925 1.0000 0.1075 0.9951 0.9951 0.0000 +100 H 0.8883 1.0000 0.1117 0.9625 0.9625 -0.0000 +101 C 6.2140 6.0000 -0.2140 3.9379 3.9361 0.0018 +102 H 0.8246 1.0000 0.1754 0.9119 0.9119 -0.0000 +103 C 6.5263 6.0000 -0.5263 3.9407 3.9405 0.0002 +104 H 0.8489 1.0000 0.1511 0.9953 0.9952 0.0001 +105 H 0.9007 1.0000 0.0993 0.9683 0.9683 0.0000 +106 H 0.8567 1.0000 0.1433 0.9653 0.9653 0.0000 +107 C 6.4353 6.0000 -0.4353 3.9012 3.9012 0.0000 +108 H 0.8585 1.0000 0.1415 0.9667 0.9667 0.0000 +109 H 0.8632 1.0000 0.1368 0.9610 0.9610 0.0000 +110 H 0.8818 1.0000 0.1182 0.9784 0.9784 0.0000 +111 C 5.7942 6.0000 0.2058 3.5754 3.5754 0.0000 +112 C 6.3641 6.0000 -0.3641 3.8830 3.8830 0.0000 +113 H 0.8735 1.0000 0.1265 0.9673 0.9673 -0.0000 +114 H 0.8661 1.0000 0.1339 0.9762 0.9762 0.0000 +115 H 0.8897 1.0000 0.1103 0.9735 0.9735 0.0000 +116 C 6.3999 6.0000 -0.3999 3.8683 3.8683 0.0000 +117 H 0.8702 1.0000 0.1298 0.9591 0.9591 0.0000 +118 H 0.8734 1.0000 0.1266 0.9643 0.9643 0.0000 +119 H 0.8823 1.0000 0.1177 0.9786 0.9786 0.0000 +120 C 6.4253 6.0000 -0.4253 3.8853 3.8852 0.0000 +121 H 0.8924 1.0000 0.1076 0.9642 0.9642 0.0000 +122 H 0.8603 1.0000 0.1397 0.9997 0.9996 0.0000 +123 H 0.8217 1.0000 0.1783 0.9717 0.9717 0.0000 +124 C 5.8284 6.0000 0.1716 3.6048 3.6048 0.0000 +125 C 6.2323 6.0000 -0.2323 3.9377 3.9376 0.0001 +126 H 0.8854 1.0000 0.1146 0.9598 0.9598 0.0000 +127 C 5.8262 6.0000 0.1738 3.6125 3.6125 0.0000 +128 C 6.1500 6.0000 -0.1500 3.8686 3.8686 0.0001 +129 H 0.9044 1.0000 0.0956 0.9718 0.9718 0.0000 +130 C 5.7663 6.0000 0.2337 3.5858 3.5855 0.0004 +131 C 6.3447 6.0000 -0.3447 3.9715 3.9715 0.0000 +132 H 0.9463 1.0000 0.0537 0.9834 0.9834 -0.0000 +133 C 6.1621 6.0000 -0.1621 3.9078 3.9069 0.0009 +134 H 0.9105 1.0000 0.0895 0.9708 0.9708 0.0000 +135 C 5.8226 6.0000 0.1774 3.6482 3.6479 0.0002 +136 C 6.4305 6.0000 -0.4305 3.8953 3.8953 0.0000 +137 H 0.8661 1.0000 0.1339 0.9633 0.9633 0.0000 +138 H 0.8594 1.0000 0.1406 0.9583 0.9583 0.0000 +139 H 0.8743 1.0000 0.1257 0.9755 0.9755 0.0000 +140 C 6.3391 6.0000 -0.3391 3.8882 3.8882 0.0000 +141 H 0.8833 1.0000 0.1167 0.9626 0.9626 0.0000 +142 H 0.8770 1.0000 0.1230 0.9729 0.9729 0.0000 +143 H 0.8668 1.0000 0.1332 0.9916 0.9916 0.0000 +144 C 6.3122 6.0000 -0.3122 3.9111 3.9111 0.0000 +145 H 0.9403 1.0000 0.0597 0.9857 0.9857 0.0000 +146 C 6.4780 6.0000 -0.4780 3.8853 3.8852 0.0001 +147 H 0.8419 1.0000 0.1581 0.9622 0.9622 0.0000 +148 H 0.8313 1.0000 0.1687 0.9690 0.9690 0.0000 +149 H 0.9039 1.0000 0.0961 0.9704 0.9704 0.0000 +150 C 6.3887 6.0000 -0.3887 3.8924 3.8924 0.0000 +151 H 0.8561 1.0000 0.1439 0.9782 0.9782 0.0000 +152 H 0.8671 1.0000 0.1329 0.9697 0.9697 0.0000 +153 H 0.8823 1.0000 0.1177 0.9628 0.9628 0.0000 +154 C 6.3585 6.0000 -0.3585 3.8825 3.8825 0.0000 +155 H 0.8741 1.0000 0.1259 0.9652 0.9652 0.0000 +156 H 0.8864 1.0000 0.1136 0.9756 0.9756 0.0000 +157 H 0.8706 1.0000 0.1294 0.9797 0.9797 0.0000 +158 C 6.3712 6.0000 -0.3712 3.8531 3.8531 0.0000 +159 H 0.8630 1.0000 0.1370 0.9747 0.9747 0.0000 +160 H 0.8744 1.0000 0.1256 0.9672 0.9672 0.0000 +161 H 0.8882 1.0000 0.1118 0.9736 0.9736 0.0000 +162 C 6.3752 6.0000 -0.3752 3.9137 3.9137 0.0001 +163 H 0.8448 1.0000 0.1552 0.9870 0.9869 0.0000 +164 H 0.8714 1.0000 0.1286 0.9670 0.9670 0.0000 +165 H 0.8899 1.0000 0.1101 0.9786 0.9786 0.0000 +166 C 6.2344 6.0000 -0.2344 3.9054 3.9053 0.0001 +167 H 0.8813 1.0000 0.1187 0.9775 0.9774 0.0001 +168 C 6.3652 6.0000 -0.3652 3.8699 3.8699 0.0000 +169 H 0.8797 1.0000 0.1203 0.9699 0.9699 0.0000 +170 H 0.8612 1.0000 0.1388 0.9676 0.9676 0.0000 +171 H 0.8591 1.0000 0.1409 0.9845 0.9845 0.0000 +172 C 6.3508 6.0000 -0.3508 4.0004 4.0003 0.0001 +173 H 0.9363 1.0000 0.0637 0.9832 0.9832 0.0000 +174 C 6.1644 6.0000 -0.1644 3.8785 3.8785 0.0001 +175 H 0.8944 1.0000 0.1056 0.9705 0.9705 0.0000 +176 C 6.2005 6.0000 -0.2005 3.8886 3.8885 0.0001 +177 H 0.9013 1.0000 0.0987 0.9707 0.9707 0.0000 +178 C 6.3756 6.0000 -0.3756 3.9022 3.9022 0.0000 +179 H 0.8737 1.0000 0.1263 0.9682 0.9682 0.0000 +180 H 0.8525 1.0000 0.1475 0.9766 0.9766 0.0000 +181 H 0.8858 1.0000 0.1142 0.9718 0.9718 0.0000 +182 C 6.4458 6.0000 -0.4458 3.8925 3.8925 0.0000 +183 H 0.8475 1.0000 0.1525 0.9854 0.9854 0.0000 +184 H 0.8696 1.0000 0.1304 0.9664 0.9664 0.0000 +185 H 0.8838 1.0000 0.1162 0.9584 0.9584 0.0000 +186 C 6.3965 6.0000 -0.3965 3.8650 3.8650 0.0000 +187 H 0.8666 1.0000 0.1334 0.9570 0.9570 0.0000 +188 H 0.8784 1.0000 0.1216 0.9736 0.9736 0.0000 +189 H 0.8758 1.0000 0.1242 0.9696 0.9696 0.0000 +190 C 6.3717 6.0000 -0.3717 3.8758 3.8758 0.0000 +191 H 0.8882 1.0000 0.1118 0.9752 0.9752 0.0000 +192 H 0.8618 1.0000 0.1382 0.9782 0.9782 0.0000 +193 H 0.8716 1.0000 0.1284 0.9655 0.9655 0.0000 +194 C 6.1308 6.0000 -0.1308 3.8886 3.8879 0.0006 +195 H 0.9059 1.0000 0.0941 0.9699 0.9699 0.0000 +196 C 5.7578 6.0000 0.2422 3.6182 3.6181 0.0000 +197 C 6.3977 6.0000 -0.3977 3.8821 3.8821 0.0000 +198 H 0.8712 1.0000 0.1288 0.9802 0.9802 0.0000 +199 H 0.8751 1.0000 0.1249 0.9664 0.9664 0.0000 +200 H 0.8714 1.0000 0.1286 0.9600 0.9600 0.0000 +201 C 6.4324 6.0000 -0.4324 3.8764 3.8764 -0.0000 +202 H 0.8724 1.0000 0.1276 0.9654 0.9654 0.0000 +203 H 0.8627 1.0000 0.1373 0.9800 0.9800 0.0000 +204 H 0.8803 1.0000 0.1197 0.9615 0.9615 0.0000 +205 C 6.3949 6.0000 -0.3949 3.8782 3.8782 0.0000 +206 H 0.8980 1.0000 0.1020 0.9905 0.9905 0.0000 +207 H 0.8833 1.0000 0.1167 0.9701 0.9701 0.0000 +208 H 0.8717 1.0000 0.1283 0.9754 0.9754 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Fe, 1-Fe) : 0.4494 B( 0-Fe, 2-Fe) : 0.3553 B( 0-Fe, 3-Fe) : 0.4570 +B( 0-Fe, 5-S ) : 0.2887 B( 0-Fe, 8-S ) : 0.7269 B( 0-Fe, 9-S ) : 0.3942 +B( 0-Fe, 10-S ) : 0.6282 B( 0-Fe, 11-S ) : 0.1568 B( 0-Fe, 12-S ) : 0.8889 +B( 0-Fe, 24-C ) : 0.1020 B( 1-Fe, 2-Fe) : 0.6086 B( 1-Fe, 3-Fe) : 0.2148 +B( 1-Fe, 5-S ) : 0.6059 B( 1-Fe, 6-S ) : 0.9597 B( 1-Fe, 7-S ) : 0.1601 +B( 1-Fe, 8-S ) : 0.8819 B( 1-Fe, 9-S ) : 0.6149 B( 1-Fe, 10-S ) : 0.2869 +B( 2-Fe, 3-Fe) : 0.6861 B( 2-Fe, 5-S ) : 0.3598 B( 2-Fe, 7-S ) : 0.6520 +B( 2-Fe, 9-S ) : 0.3071 B( 2-Fe, 10-S ) : 0.2622 B( 2-Fe, 12-S ) : 0.1074 +B( 2-Fe, 31-C ) : 0.1165 B( 3-Fe, 4-K ) : -0.1167 B( 3-Fe, 5-S ) : 0.3578 +B( 3-Fe, 8-S ) : 0.2533 B( 3-Fe, 9-S ) : 0.4950 B( 3-Fe, 10-S ) : 0.2036 +B( 3-Fe, 11-S ) : 0.7697 B( 4-K , 5-S ) : 0.3247 B( 4-K , 7-S ) : 0.1463 +B( 4-K , 10-S ) : 0.4272 B( 4-K , 11-S ) : 0.1266 B( 6-S , 38-C ) : 1.0726 +B( 7-S , 18-C ) : 1.0282 B( 11-S , 44-C ) : 0.9693 B( 12-S , 13-C ) : 1.1744 +B( 13-C , 17-C ) : 1.2075 B( 13-C , 22-C ) : 1.2531 B( 14-C , 27-C ) : 0.6405 +B( 14-C , 38-C ) : 1.3144 B( 14-C ,128-C ) : 1.3775 B( 15-C , 22-C ) : 0.6263 +B( 15-C , 37-C ) : 1.2646 B( 15-C , 71-C ) : 1.2205 B( 16-C , 23-C ) : 0.6819 +B( 16-C , 38-C ) : 1.2068 B( 16-C , 53-C ) : 1.3790 B( 17-C , 28-C ) : 1.3686 +B( 17-C , 31-C ) : 0.6348 B( 18-C , 19-C ) : 1.2809 B( 18-C , 20-C ) : 1.2574 +B( 19-C , 21-C ) : 0.6718 B( 19-C , 83-C ) : 1.3954 B( 20-C , 30-C ) : 0.6534 +B( 20-C , 51-C ) : 1.3817 B( 21-C , 39-C ) : 1.1305 B( 21-C , 50-C ) : 1.1973 +B( 22-C , 25-C ) : 1.3538 B( 23-C , 61-C ) : 1.1899 B( 23-C , 91-C ) : 1.1778 +B( 24-C , 31-C ) : 1.1224 B( 24-C , 62-C ) : 1.0338 B( 24-C ,101-C ) : 1.3030 +B( 24-C ,130-C ) : 0.1021 B( 25-C , 26-H ) : 0.9938 B( 25-C , 57-C ) : 1.3626 +B( 27-C , 49-C ) : 1.2619 B( 27-C , 72-C ) : 1.2126 B( 28-C , 29-H ) : 0.9874 +B( 28-C , 57-C ) : 1.3712 B( 30-C , 69-C ) : 1.2207 B( 30-C , 90-C ) : 1.2145 +B( 31-C , 92-C ) : 1.2284 B( 32-C , 33-H ) : 1.0022 B( 32-C , 34-C ) : 1.2747 +B( 32-C , 39-C ) : 1.3541 B( 34-C , 35-C ) : 1.2964 B( 34-C ,107-C ) : 0.9198 +B( 35-C , 36-H ) : 0.9808 B( 35-C , 50-C ) : 1.3955 B( 37-C , 66-C ) : 1.3895 +B( 37-C ,150-C ) : 0.9360 B( 39-C , 45-C ) : 0.9880 B( 40-C , 41-H ) : 0.9820 +B( 40-C , 42-H ) : 0.9188 B( 40-C , 43-H ) : 0.9624 B( 40-C , 50-C ) : 0.9355 +B( 44-C , 59-C ) : 1.2825 B( 44-C , 68-C ) : 1.2553 B( 45-C , 46-H ) : 0.9828 +B( 45-C , 47-H ) : 0.9525 B( 45-C , 48-H ) : 0.9366 B( 49-C , 55-C ) : 1.3724 +B( 49-C ,103-C ) : 0.8988 B( 51-C , 52-H ) : 0.9842 B( 51-C , 73-C ) : 1.3696 +B( 53-C , 54-H ) : 0.9818 B( 53-C ,133-C ) : 1.3705 B( 55-C , 56-H ) : 0.9698 +B( 55-C ,127-C ) : 1.3350 B( 57-C , 58-H ) : 0.9883 B( 59-C , 85-C ) : 0.6612 +B( 59-C ,176-C ) : 1.3898 B( 60-C , 75-C ) : 1.2589 B( 60-C , 81-C ) : 1.3367 +B( 60-C ,136-C ) : 0.9186 B( 61-C ,158-C ) : 0.9446 B( 61-C ,172-C ) : 1.3829 +B( 62-C , 63-H ) : 0.9094 B( 62-C , 64-H ) : 0.9762 B( 62-C , 65-H ) : 0.9538 +B( 66-C , 67-H ) : 0.9904 B( 66-C , 80-C ) : 1.3283 B( 68-C , 79-C ) : 0.6488 +B( 68-C ,174-C ) : 1.3803 B( 69-C ,120-C ) : 0.9065 B( 69-C ,125-C ) : 1.4017 +B( 70-C , 79-C ) : 1.2071 B( 70-C , 86-C ) : 1.3818 B( 70-C , 97-C ) : 0.9749 +B( 71-C , 94-C ) : 1.3795 B( 71-C ,140-C ) : 0.9459 B( 72-C , 77-C ) : 1.4050 +B( 72-C ,112-C ) : 0.9460 B( 73-C , 74-H ) : 0.9870 B( 73-C , 83-C ) : 1.3780 +B( 75-C , 76-H ) : 1.0106 B( 75-C , 93-C ) : 1.3448 B( 77-C , 78-H ) : 1.0039 +B( 77-C ,127-C ) : 1.2980 B( 79-C ,135-C ) : 1.1679 B( 80-C , 94-C ) : 1.3254 +B( 80-C ,186-C ) : 0.9291 B( 81-C , 82-H ) : 0.9710 B( 81-C ,111-C ) : 1.3862 +B( 83-C , 84-H ) : 0.9825 B( 85-C , 93-C ) : 1.1867 B( 85-C ,111-C ) : 1.1712 +B( 86-C , 87-H ) : 0.9398 B( 86-C , 96-C ) : 1.3612 B( 88-C , 89-H ) : 0.9954 +B( 88-C , 96-C ) : 1.3078 B( 88-C ,135-C ) : 1.3935 B( 90-C ,144-C ) : 1.3792 +B( 90-C ,190-C ) : 0.9550 B( 91-C ,146-C ) : 0.9600 B( 91-C ,166-C ) : 1.3751 +B( 92-C ,131-C ) : 1.3677 B( 92-C ,178-C ) : 0.9461 B( 93-C ,162-C ) : 1.0169 +B( 94-C , 95-H ) : 0.9926 B( 96-C ,182-C ) : 0.9107 B( 97-C , 98-H ) : 0.9594 +B( 97-C , 99-H ) : 0.9674 B( 97-C ,100-H ) : 0.9190 B(101-C ,102-H ) : 0.9329 +B(101-C ,130-C ) : 1.3132 B(103-C ,104-H ) : 0.9718 B(103-C ,105-H ) : 0.9143 +B(103-C ,106-H ) : 0.9738 B(107-C ,108-H ) : 0.9577 B(107-C ,109-H ) : 0.9540 +B(107-C ,110-H ) : 0.9893 B(111-C ,168-C ) : 0.9570 B(112-C ,113-H ) : 0.9628 +B(112-C ,114-H ) : 0.9482 B(112-C ,115-H ) : 0.9794 B(116-C ,117-H ) : 0.9463 +B(116-C ,118-H ) : 0.9658 B(116-C ,119-H ) : 0.9857 B(116-C ,127-C ) : 0.9166 +B(120-C ,121-H ) : 0.9184 B(120-C ,122-H ) : 0.9733 B(120-C ,123-H ) : 0.9824 +B(124-C ,125-C ) : 1.3276 B(124-C ,144-C ) : 1.2682 B(124-C ,197-C ) : 0.9312 +B(125-C ,126-H ) : 0.9558 B(128-C ,129-H ) : 0.9905 B(128-C ,133-C ) : 1.3689 +B(130-C ,131-C ) : 1.2577 B(130-C ,201-C ) : 0.9071 B(131-C ,132-H ) : 1.0210 +B(133-C ,134-H ) : 0.9897 B(135-C ,154-C ) : 0.9533 B(136-C ,137-H ) : 0.9660 +B(136-C ,138-H ) : 0.9471 B(136-C ,139-H ) : 0.9858 B(140-C ,141-H ) : 0.9305 +B(140-C ,142-H ) : 0.9707 B(140-C ,143-H ) : 0.9783 B(144-C ,145-H ) : 1.0313 +B(146-C ,147-H ) : 0.9547 B(146-C ,148-H ) : 0.9746 B(146-C ,149-H ) : 0.9071 +B(150-C ,151-H ) : 0.9829 B(150-C ,152-H ) : 0.9765 B(150-C ,153-H ) : 0.9239 +B(154-C ,155-H ) : 0.9560 B(154-C ,156-H ) : 0.9782 B(154-C ,157-H ) : 0.9471 +B(158-C ,159-H ) : 0.9398 B(158-C ,160-H ) : 0.9675 B(158-C ,161-H ) : 0.9758 +B(162-C ,163-H ) : 0.9462 B(162-C ,164-H ) : 0.9351 B(162-C ,165-H ) : 0.9702 +B(166-C ,167-H ) : 0.9259 B(166-C ,196-C ) : 1.3469 B(168-C ,169-H ) : 0.9829 +B(168-C ,170-H ) : 0.9461 B(168-C ,171-H ) : 0.9411 B(172-C ,173-H ) : 0.9996 +B(172-C ,196-C ) : 1.3035 B(174-C ,175-H ) : 0.9844 B(174-C ,194-C ) : 1.3700 +B(176-C ,177-H ) : 0.9918 B(176-C ,194-C ) : 1.3710 B(178-C ,179-H ) : 0.9471 +B(178-C ,180-H ) : 0.9652 B(178-C ,181-H ) : 0.9753 B(182-C ,183-H ) : 0.9985 +B(182-C ,184-H ) : 0.9493 B(182-C ,185-H ) : 0.9454 B(186-C ,187-H ) : 0.9417 +B(186-C ,188-H ) : 0.9795 B(186-C ,189-H ) : 0.9730 B(190-C ,191-H ) : 0.9781 +B(190-C ,192-H ) : 0.9516 B(190-C ,193-H ) : 0.9484 B(194-C ,195-H ) : 0.9870 +B(196-C ,205-C ) : 0.9163 B(197-C ,198-H ) : 0.9898 B(197-C ,199-H ) : 0.9621 +B(197-C ,200-H ) : 0.9479 B(201-C ,202-H ) : 0.9467 B(201-C ,203-H ) : 0.9934 +B(201-C ,204-H ) : 0.9619 B(205-C ,206-H ) : 0.9589 B(205-C ,207-H ) : 0.9647 +B(205-C ,208-H ) : 0.9758 + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 473.000461357 +Total integrated beta density = 454.000457023 + + ATOM CHARGE SPIN + 0 Fe 0.146840 3.548801 + 1 Fe 0.150901 3.528464 + 2 Fe 0.125092 3.485452 + 3 Fe 0.123081 3.471411 + 4 K 0.222194 0.046137 + 5 S -0.177352 0.684092 + 6 S -0.087618 0.393931 + 7 S -0.114957 0.307340 + 8 S -0.169750 0.673182 + 9 S -0.153640 0.687505 + 10 S -0.183357 0.641114 + 11 S -0.123536 0.303766 + 12 S -0.085533 0.330222 + 13 C -0.000675 0.029356 + 14 C 0.007112 0.025646 + 15 C -0.011474 0.009274 + 16 C 0.008449 0.026229 + 17 C 0.004770 0.028794 + 18 C 0.010316 0.026568 + 19 C 0.006562 0.021979 + 20 C 0.010443 0.019773 + 21 C -0.002412 0.005653 + 22 C 0.003538 0.029438 + 23 C -0.009018 0.012785 + 24 C 0.019247 0.028238 + 25 C -0.039156 -0.000513 + 26 H 0.037803 0.000556 + 27 C -0.009599 0.008248 + 28 C -0.037823 -0.000362 + 29 H 0.037642 0.000534 + 30 C -0.009590 0.004886 + 31 C -0.002179 0.021543 + 32 C -0.056904 0.001595 + 33 H 0.032450 0.000169 + 34 C 0.004867 0.000914 + 35 C -0.040427 0.003803 + 36 H 0.038919 0.000566 + 37 C 0.006609 0.004243 + 38 C 0.006473 0.030791 + 39 C 0.003991 0.002300 + 40 C -0.079664 0.007724 + 41 H 0.032615 0.003801 + 42 H 0.031526 0.001505 + 43 H 0.031493 0.003616 + 44 C 0.007308 0.026936 + 45 C -0.075954 0.002701 + 46 H 0.031405 0.000177 + 47 H 0.036824 0.000259 + 48 H 0.030571 0.003844 + 49 C 0.010609 0.005480 + 50 C 0.020751 0.006852 + 51 C -0.033388 -0.000025 + 52 H 0.040409 0.000359 + 53 C -0.035534 -0.000057 + 54 H 0.038765 0.000630 + 55 C -0.050505 0.002107 + 56 H 0.030131 0.000524 + 57 C -0.045321 0.029020 + 58 H 0.037827 0.002192 + 59 C 0.002695 0.022260 + 60 C 0.004441 0.001234 + 61 C 0.005927 0.004567 + 62 C -0.080296 0.005616 + 63 H 0.029820 0.001487 + 64 H 0.028379 0.002729 + 65 H 0.030395 0.003197 + 66 C -0.049156 0.001221 + 67 H 0.031913 0.000125 + 68 C 0.010728 0.020984 + 69 C 0.011272 0.005263 + 70 C 0.010157 0.007414 + 71 C 0.005486 0.005866 + 72 C 0.005387 0.005731 + 73 C -0.040238 0.019132 + 74 H 0.040420 0.001450 + 75 C -0.051067 0.000650 + 76 H 0.040094 0.000142 + 77 C -0.053877 0.000575 + 78 H 0.029062 0.000083 + 79 C -0.009016 0.012544 + 80 C 0.004171 0.003746 + 81 C -0.045502 0.000410 + 82 H 0.035107 0.000076 + 83 C -0.036302 -0.000031 + 84 H 0.038337 0.000503 + 85 C -0.001533 0.004268 + 86 C -0.044748 0.011713 + 87 H 0.029362 0.002129 + 88 C -0.047603 0.003431 + 89 H 0.030802 0.000162 + 90 C 0.006330 0.004704 + 91 C 0.013905 0.006645 + 92 C 0.011528 0.018265 + 93 C 0.011909 0.002816 + 94 C -0.051286 0.000404 + 95 H 0.031341 0.000058 + 96 C 0.008024 0.014224 + 97 C -0.080519 0.003970 + 98 H 0.030854 0.003597 + 99 H 0.024421 0.002737 + 100 H 0.026585 0.000262 + 101 C -0.036646 0.013562 + 102 H 0.030910 0.001269 + 103 C -0.078419 0.006673 + 104 H 0.027568 0.008152 + 105 H 0.028648 0.000841 + 106 H 0.032229 0.001506 + 107 C -0.070994 0.000116 + 108 H 0.039457 0.000174 + 109 H 0.038186 0.000040 + 110 H 0.032045 0.000009 + 111 C 0.014173 0.003172 + 112 C -0.081013 0.001877 + 113 H 0.029935 0.000281 + 114 H 0.029445 0.002683 + 115 H 0.029270 0.000081 + 116 C -0.077104 0.000306 + 117 H 0.034084 0.000241 + 118 H 0.031079 0.000197 + 119 H 0.029802 0.000032 + 120 C -0.079612 0.004785 + 121 H 0.029140 0.000803 + 122 H 0.032201 0.002537 + 123 H 0.030653 0.002778 + 124 C 0.004158 0.002951 + 125 C -0.047215 0.006110 + 126 H 0.031973 0.000910 + 127 C 0.000819 0.003205 + 128 C -0.038411 -0.000567 + 129 H 0.037688 0.000420 + 130 C 0.010955 0.014067 + 131 C -0.046055 0.013401 + 132 H 0.029355 0.001001 + 133 C -0.042920 0.023753 + 134 H 0.037178 0.001770 + 135 C 0.007796 0.008710 + 136 C -0.069889 0.000145 + 137 H 0.038715 0.000093 + 138 H 0.040402 0.000106 + 139 H 0.034866 0.000020 + 140 C -0.079937 0.001213 + 141 H 0.032344 0.000322 + 142 H 0.031735 0.000069 + 143 H 0.028104 0.001533 + 144 C -0.051673 0.002127 + 145 H 0.029847 0.000180 + 146 C -0.084481 0.007488 + 147 H 0.023402 0.004587 + 148 H 0.024480 0.003857 + 149 H 0.026111 0.001322 + 150 C -0.079082 0.000574 + 151 H 0.030389 0.000620 + 152 H 0.032049 0.000058 + 153 H 0.032183 0.000190 + 154 C -0.082139 0.003239 + 155 H 0.028872 0.000715 + 156 H 0.029928 0.000252 + 157 H 0.023383 0.003662 + 158 C -0.083671 0.004361 + 159 H 0.023492 0.004668 + 160 H 0.028475 0.000395 + 161 H 0.028613 0.000401 + 162 C -0.075020 0.005604 + 163 H 0.034028 0.007441 + 164 H 0.035031 0.000595 + 165 H 0.033201 0.000714 + 166 C -0.045312 0.004712 + 167 H 0.029630 0.001298 + 168 C -0.075971 0.002138 + 169 H 0.032282 0.000138 + 170 H 0.036725 0.000222 + 171 H 0.033806 0.003168 + 172 C -0.052420 0.004046 + 173 H 0.028223 0.000316 + 174 C -0.033192 0.000162 + 175 H 0.040538 0.000388 + 176 C -0.039727 0.000097 + 177 H 0.037013 0.000513 + 178 C -0.078238 0.001744 + 179 H 0.030445 0.000703 + 180 H 0.035889 0.001263 + 181 H 0.030413 0.000191 + 182 C -0.076852 0.001433 + 183 H 0.031637 0.000144 + 184 H 0.033819 0.001037 + 185 H 0.029839 0.000624 + 186 C -0.076160 0.000402 + 187 H 0.034104 0.000385 + 188 H 0.032443 0.000087 + 189 H 0.032727 0.000126 + 190 C -0.082816 0.003432 + 191 H 0.029179 0.000262 + 192 H 0.023905 0.004001 + 193 H 0.030291 0.000533 + 194 C -0.043331 0.019272 + 195 H 0.039254 0.001524 + 196 C 0.004073 0.004705 + 197 C -0.076315 0.000262 + 198 H 0.032032 0.000041 + 199 H 0.033072 0.000127 + 200 H 0.033915 0.000243 + 201 C -0.076473 0.001861 + 202 H 0.028794 0.002762 + 203 H 0.033240 0.000361 + 204 H 0.029233 0.000431 + 205 C -0.077741 0.000793 + 206 H 0.031827 0.001041 + 207 H 0.029498 0.000094 + 208 H 0.031786 0.000097 + + TOTAL -0.000918 19.000004 + +------------------------- +FLIP-SPIN BROKEN SYMMETRY +------------------------- + + Flipping spin on atom Fe 0 + Flipping spin on atom Fe 1 +Before flipping the spin we have: +Multiplicity ... 20 +Number of unpaired electrons ... 19 +Number of spin-up electrons ... 473 +Number of spin-down electrons ... 454 +HOMO spin-up ... 472 +HOMO spin-down ... 453 +After flipping the spin we have: +Multiplicity ... 2 +Number of unpaired electrons ... 1 +Number of spin-up electrons ... 464 +Number of spin-down electrons ... 463 +HOMO spin-up ... 463 +HOMO spin-down ... 462 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 1016754 +Total number of batches ... 15986 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4865 +Time for grid setup = 14.484 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Resetting DIIS *** + 0 -12553.4717868172 0.000000000000 0.32086832 0.00032642 1.9152633 0.8500 + 1 -12553.4120352620 0.059751555245 1.32382069 0.00094705 1.6264132 0.8500 + 2 -12553.3720921208 0.039943141177 0.56800055 0.00043666 1.3834840 0.8500 + 3 -12553.3493378453 0.022754275456 0.26024927 0.00021180 1.1775021 0.8500 + 4 -12553.3691592713 -0.019821425956 0.31213125 0.00020842 0.9997837 0.8500 + 5 -12553.3681859936 0.000973277698 0.27702535 0.00018952 0.8484852 0.8500 + 6 -12553.3245038426 0.043682151010 1.41356782 0.00091804 0.7208259 0.8500 + 7 -12553.3408918999 -0.016388057276 1.84232605 0.00126755 0.6135329 0.8500 + 8 -12553.0877853599 0.253106539996 0.27052524 0.00022367 0.5241912 0.8500 + 9 -12553.1283572194 -0.040571859521 0.63294946 0.00067616 0.4450752 0.8500 + 10 -12552.9106072064 0.217750012969 0.69886304 0.00043596 0.3757561 0.8500 + 11 -12552.6532144684 0.257392738020 0.32932674 0.00035831 0.3196005 0.8500 + 12 -12552.8500362155 -0.196821747053 0.79506371 0.00084168 0.2723677 0.8500 + 13 -12552.6468430024 0.203193213030 0.28611512 0.00033130 0.2326995 0.8500 + 14 -12552.1862576289 0.460585373556 0.66489141 0.00060160 0.1979250 0.8500 + 15 -12552.3322661191 -0.146008490256 0.69903366 0.00050168 0.1667755 0.8500 + 16 -12552.5243961163 -0.192129997182 0.35826084 0.00036607 0.1421818 0.8500 + 17 -12552.2834741888 0.240921927465 0.61056364 0.00045174 0.1985903 0.8500 + 18 -12551.9654289556 0.318045233274 0.27779387 0.00036600 0.1799910 0.8500 + 19 -12552.0717054621 -0.106276506576 0.50868062 0.00044129 0.1467293 0.8500 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + + WARNING: the maximum gradient error descreased on average only by a factor 1.1 + during the last 20 iterations + + *** Initiating the TRAH-SCF procedure *** + + +TRAH GRID +--------- + +General Integration Accuracy IntAcc ... 3.467 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 162477 +Total number of batches ... 2655 +Average number of points per batch ... 61 +Average number of grid points per atom ... 777 + + -------------------------------------------------------------------------------------------- + Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. + -------------------------------------------------------------------------------------------- +WARNING: 47140 diagonal Hessian elements are negative! + 0 -12535.929976680311 7.133217e+00 0.400 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -6.258532 +WARNING : negative HOMO - LUMO gap : (op = beta) -6.321244 + 0 dE -4.887078e+00 5.671173e+01 -1.2711e+01 0.400 (TRAH MIcro) + 0 dE -5.126391e+00 3.670300e+01 -1.5032e+01 0.400 (TRAH MIcro) + 0 dE -5.141928e+00 2.981409e+01 -1.5161e+01 0.400 (TRAH MIcro) + 0 dE -5.175910e+00 6.746427e+00 -1.5334e+01 0.400 (TRAH MIcro) + 0 dE -5.180605e+00 2.618781e+00 -1.5316e+01 0.400 (TRAH MIcro) + 0 dE -5.180712e+00 2.263266e+00 -1.5313e+01 0.400 (TRAH MIcro) + 0 dE -5.180750e+00 1.639767e+00 -1.5312e+01 0.400 (TRAH MIcro) + 0 dE -5.180776e+00 2.292531e-01 -1.5312e+01 0.400 (TRAH MIcro) + 0 dE -5.180778e+00 5.829872e-02 -1.5312e+01 0.400 (TRAH MIcro) + 0 dE -5.180778e+00 4.865790e-02 -1.5312e+01 0.400 (TRAH MIcro) + 0 dE -5.180781e+00 2.368237e-02 -1.5312e+01 0.400 (TRAH MIcro) + 0 dE -5.180771e+00 2.545928e-03 -1.5312e+01 0.400 (TRAH MIcro) +WARNING: 34229 diagonal Hessian elements are negative! + 1 -12541.038206467390 5.857913e+00 0.480 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -5.052382 +WARNING : negative HOMO - LUMO gap : (op = beta) -5.121182 + 1 dE -4.177513e+00 3.414272e+03 -6.1639e+00 0.475 (TRAH MIcro) + 1 dE -5.004222e+00 1.182554e+03 -1.0563e+01 0.480 (TRAH MIcro) + 1 dE -5.073292e+00 7.347608e+02 -1.0785e+01 0.480 (TRAH MIcro) + 1 dE -5.155093e+00 1.098746e+02 -1.0837e+01 0.480 (TRAH MIcro) + 1 dE -5.162712e+00 1.192652e+01 -1.0768e+01 0.480 (TRAH MIcro) + 1 dE -5.162910e+00 6.743585e+00 -1.0763e+01 0.480 (TRAH MIcro) + 1 dE -5.162993e+00 4.243289e+00 -1.0762e+01 0.480 (TRAH MIcro) + 1 dE -5.163041e+00 1.002360e+00 -1.0761e+01 0.480 (TRAH MIcro) + 1 dE -5.163052e+00 2.867473e-01 -1.0760e+01 0.480 (TRAH MIcro) + 1 dE -5.163046e+00 2.698548e-01 -1.0760e+01 0.480 (TRAH MIcro) + 1 dE -5.163050e+00 9.870556e-02 -1.0760e+01 0.480 (TRAH MIcro) + 1 dE -5.163064e+00 1.092629e-02 -1.0760e+01 0.480 (TRAH MIcro) + 1 dE -5.163046e+00 9.531743e-03 -1.0760e+01 0.480 (TRAH MIcro) +WARNING: 22106 diagonal Hessian elements are negative! + 2 -12546.033558363997 4.656438e+00 0.576 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -3.598070 +WARNING : negative HOMO - LUMO gap : (op = beta) -3.655983 + 2 dE -2.726001e-01 2.198592e+03 -2.7168e-01 0.058 (TRAH MIcro) + 2 dE -4.204899e+00 1.993819e+02 -5.4163e+00 0.570 (TRAH MIcro) + 2 dE -4.545977e+00 6.408135e+01 -6.1401e+00 0.576 (TRAH MIcro) + 2 dE -4.572253e+00 3.868478e+01 -6.1862e+00 0.576 (TRAH MIcro) + 2 dE -4.591891e+00 3.701802e+00 -6.1412e+00 0.576 (TRAH MIcro) + 2 dE -4.594002e+00 1.100999e+00 -6.1388e+00 0.576 (TRAH MIcro) + 2 dE -4.593651e+00 4.513910e-01 -6.1364e+00 0.576 (TRAH MIcro) + 2 dE -4.594143e+00 1.089128e-01 -6.1333e+00 0.576 (TRAH MIcro) + 2 dE -4.594142e+00 2.540504e-02 -6.1333e+00 0.576 (TRAH MIcro) + 2 dE -4.594144e+00 2.309908e-02 -6.1334e+00 0.576 (TRAH MIcro) + 2 dE -4.594148e+00 7.710889e-03 -6.1334e+00 0.576 (TRAH MIcro) +WARNING: 9458 diagonal Hessian elements are negative! + 3 -12550.361246816310 2.887249e+00 0.691 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -1.919326 +WARNING : negative HOMO - LUMO gap : (op = beta) -1.932880 + 3 dE -6.142087e-02 1.057992e+03 -6.1393e-02 0.021 (TRAH MIcro) + 3 dE -1.722325e+00 3.010779e+02 -1.2202e+00 0.642 (TRAH MIcro) + 3 dE -2.476718e+00 1.206470e+01 -1.7438e+00 0.648 (TRAH MIcro) + 3 dE -2.655338e+00 1.302330e+01 -1.8108e+00 0.691 (TRAH MIcro) + 3 dE -2.687501e+00 8.762747e+00 -2.0659e+00 0.691 (TRAH MIcro) + 3 dE -2.699282e+00 2.451788e-01 -2.1672e+00 0.691 (TRAH MIcro) + 3 dE -2.702665e+00 9.265033e-01 -2.2031e+00 0.691 (TRAH MIcro) + 3 dE -2.703457e+00 9.920884e-02 -2.2088e+00 0.691 (TRAH MIcro) + 3 dE -2.703623e+00 1.614478e-02 -2.2109e+00 0.691 (TRAH MIcro) + 3 dE -2.703689e+00 1.653500e-01 -2.2116e+00 0.691 (TRAH MIcro) + 3 dE -2.703709e+00 4.954028e-02 -2.2125e+00 0.691 (TRAH MIcro) + 3 dE -2.703716e+00 3.007053e-02 -2.2125e+00 0.691 (TRAH MIcro) + 3 dE -2.703714e+00 1.686355e-03 -2.2125e+00 0.691 (TRAH MIcro) +WARNING: 1557 diagonal Hessian elements are negative! + 4 -12552.753356363201 9.694264e-01 0.829 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.510917 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.497745 + 4 dE -1.776510e-02 5.621908e+02 -1.7759e-02 0.018 (TRAH MIcro) + 4 dE -2.249590e-01 2.420088e+02 -1.9503e-01 0.392 (TRAH MIcro) + 4 dE -3.913721e-01 1.322292e+02 -3.1023e-01 0.511 (TRAH MIcro) + 4 dE -5.036034e-01 5.308981e+01 -3.8846e-01 0.544 (TRAH MIcro) + 4 dE -5.452823e-01 3.182576e+00 -4.2289e-01 0.538 (TRAH MIcro) + 4 dE -5.791245e-01 2.691587e+00 -4.3698e-01 0.570 (TRAH MIcro) + 4 dE -6.320432e-01 1.015409e+00 -4.5049e-01 0.635 (TRAH MIcro) + 4 dE -6.636043e-01 1.906418e+00 -4.5582e-01 0.675 (TRAH MIcro) + 4 dE -6.949616e-01 4.061062e-01 -4.5962e-01 0.716 (TRAH MIcro) + 4 dE -7.531987e-01 6.641702e+00 -4.6444e-01 0.789 (TRAH MIcro) + 4 dE -7.893914e-01 4.280714e+00 -4.7511e-01 0.829 (TRAH MIcro) + 4 dE -7.915586e-01 2.904611e+00 -4.8251e-01 0.829 (TRAH MIcro) + 4 dE -7.933500e-01 3.421963e+00 -4.8876e-01 0.829 (TRAH MIcro) + 4 dE -7.940485e-01 1.074577e+00 -4.9279e-01 0.829 (TRAH MIcro) +WARNING: 47 diagonal Hessian elements are negative! + 5 -12553.334371120111 1.143167e+00 0.829 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.051953 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.056854 + 5 dE -7.895355e-08 4.174842e-01 -8.1958e-05 0.000 (TRAH MIcro) + 5 dE -1.259775e-02 2.489986e-01 -1.1914e-02 0.240 (TRAH MIcro) + 5 dE -4.592870e-02 3.626968e-01 -3.7511e-02 0.474 (TRAH MIcro) + 5 dE -9.394164e-02 2.853968e-01 -6.8578e-02 0.608 (TRAH MIcro) + 5 dE -1.302988e-01 1.467724e-01 -9.0687e-02 0.661 (TRAH MIcro) + 5 dE -1.330860e-01 1.212159e-01 -9.4809e-02 0.635 (TRAH MIcro) + 5 dE -1.382151e-01 7.342225e-02 -1.0168e-01 0.599 (TRAH MIcro) + 5 dE -1.403226e-01 4.930598e-02 -1.0394e-01 0.592 (TRAH MIcro) + 5 dE -1.386492e-01 3.522510e-02 -1.0481e-01 0.568 (TRAH MIcro) + 5 dE -1.397444e-01 4.363630e-02 -1.0608e-01 0.563 (TRAH MIcro) + 5 dE -1.446818e-01 4.977688e-02 -1.0809e-01 0.582 (TRAH MIcro) + 5 dE -1.503119e-01 2.435635e-02 -1.0943e-01 0.611 (TRAH MIcro) + 5 dE -1.516881e-01 1.157185e-02 -1.0968e-01 0.619 (TRAH MIcro) + 5 dE -1.521953e-01 7.602264e-03 -1.0976e-01 0.622 (TRAH MIcro) +WARNING: 7 diagonal Hessian elements are negative! + 6 -12553.477953669735 8.240343e-02 0.995 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.019153 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.016371 + 6 dE -4.173810e-07 2.773095e+00 -5.8404e-07 0.000 (TRAH MIcro) + 6 dE -4.278991e-03 4.351871e-01 -3.7533e-03 0.374 (TRAH MIcro) + 6 dE -1.568557e-02 2.383213e+00 -9.3118e-03 0.827 (TRAH MIcro) + 6 dE -2.282151e-02 2.169768e+00 -1.4539e-02 0.755 (TRAH MIcro) + 6 dE -3.657711e-02 1.058056e-01 -2.4373e-02 0.708 (TRAH MIcro) + 6 dE -4.078933e-02 1.127679e-01 -2.7153e-02 0.709 (TRAH MIcro) + 6 dE -4.198350e-02 7.413865e-01 -2.8018e-02 0.706 (TRAH MIcro) + 6 dE -4.193951e-02 8.986118e-02 -2.8833e-02 0.674 (TRAH MIcro) + 6 dE -4.250620e-02 7.279762e-02 -2.9819e-02 0.652 (TRAH MIcro) + 6 dE -4.285300e-02 3.957628e-02 -3.0200e-02 0.647 (TRAH MIcro) + 6 dE -4.373228e-02 5.094448e-02 -3.0592e-02 0.655 (TRAH MIcro) + 6 dE -4.646554e-02 8.794199e-02 -3.1153e-02 0.701 (TRAH MIcro) + 6 dE -5.587587e-02 3.598033e-02 -3.2275e-02 0.855 (TRAH MIcro) + 6 dE -6.610005e-02 1.172755e-01 -3.3469e-02 0.995 (TRAH MIcro) +WARNING: 9 diagonal Hessian elements are negative! + 7 -12553.522912061824 1.852081e-01 0.995 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.013707 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.019311 + 7 dE -5.394085e-09 2.581143e-01 -6.5584e-05 0.000 (TRAH MIcro) + 7 dE -3.798050e-03 1.078186e-01 -3.7413e-03 0.123 (TRAH MIcro) + 7 dE -5.472748e-03 5.844288e-02 -5.3827e-03 0.129 (TRAH MIcro) + 7 dE -7.839310e-03 7.185089e-02 -7.5493e-03 0.196 (TRAH MIcro) + 7 dE -1.057150e-02 7.150713e-02 -9.6329e-03 0.312 (TRAH MIcro) + 7 dE -1.483901e-02 4.761867e-02 -1.2108e-02 0.475 (TRAH MIcro) + 7 dE -1.852227e-02 3.210874e-02 -1.3914e-02 0.576 (TRAH MIcro) + 7 dE -2.156061e-02 3.795352e-02 -1.5272e-02 0.642 (TRAH MIcro) + 7 dE -2.799928e-02 4.405351e-02 -1.7024e-02 0.803 (TRAH MIcro) + 7 dE -3.649290e-02 3.816488e-02 -1.8685e-02 0.995 (TRAH MIcro) + 7 dE -3.817596e-02 3.442503e-02 -2.1260e-02 0.995 (TRAH MIcro) + 7 dE -3.940169e-02 3.083493e-02 -2.2863e-02 0.995 (TRAH MIcro) + 7 dE -4.023465e-02 2.519404e-02 -2.3814e-02 0.995 (TRAH MIcro) + 7 dE -4.075301e-02 2.081003e-02 -2.4286e-02 0.995 (TRAH MIcro) +WARNING: 27 diagonal Hessian elements are negative! + 8 -12553.528390698611 2.118040e-01 0.697 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.037603 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.060435 + 8 dE -1.057291e-06 4.394546e+00 -1.5567e-06 0.000 (TRAH MIcro) + 8 dE -9.696241e-03 4.231324e-01 -9.4794e-03 0.151 (TRAH MIcro) + 8 dE -1.080161e-02 1.289547e-01 -1.0567e-02 0.149 (TRAH MIcro) + 8 dE -1.255579e-02 6.028486e-02 -1.2233e-02 0.162 (TRAH MIcro) + 8 dE -1.523469e-02 5.589002e-02 -1.4432e-02 0.236 (TRAH MIcro) + 8 dE -1.659998e-02 5.057190e-02 -1.5356e-02 0.285 (TRAH MIcro) + 8 dE -1.726004e-02 1.630082e-02 -1.5755e-02 0.309 (TRAH MIcro) + 8 dE -1.771266e-02 1.706608e-02 -1.5993e-02 0.328 (TRAH MIcro) + 8 dE -1.828864e-02 2.188571e-02 -1.6213e-02 0.358 (TRAH MIcro) + 8 dE -1.911487e-02 1.467629e-02 -1.6442e-02 0.403 (TRAH MIcro) + 8 dE -1.982338e-02 2.343310e-02 -1.6591e-02 0.441 (TRAH MIcro) + 8 dE -2.086793e-02 2.400692e-02 -1.6782e-02 0.493 (TRAH MIcro) + 8 dE -2.192971e-02 2.759243e-02 -1.6988e-02 0.539 (TRAH MIcro) + 8 dE -2.339688e-02 2.213964e-02 -1.7280e-02 0.595 (TRAH MIcro) +WARNING: 1 diagonal Hessian elements are negative! + 9 -12553.541362388200 9.263371e-02 0.697 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.009221 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.000049 + 9 dE -4.759358e-07 2.945138e+00 -7.3641e-07 0.000 (TRAH MIcro) + 9 dE -2.109366e-03 1.649412e-01 -2.1049e-03 0.046 (TRAH MIcro) + 9 dE -3.484159e-03 1.250449e-01 -3.4402e-03 0.113 (TRAH MIcro) + 9 dE -7.193762e-03 1.815344e-01 -6.4895e-03 0.329 (TRAH MIcro) + 9 dE -7.955590e-03 1.387895e-01 -7.0097e-03 0.367 (TRAH MIcro) + 9 dE -8.854111e-03 4.816591e-02 -7.5776e-03 0.410 (TRAH MIcro) + 9 dE -9.273310e-03 9.995421e-02 -7.8322e-03 0.429 (TRAH MIcro) + 9 dE -9.984674e-03 6.709426e-02 -8.2704e-03 0.455 (TRAH MIcro) + 9 dE -1.097588e-02 2.463799e-02 -8.6721e-03 0.515 (TRAH MIcro) + 9 dE -1.273633e-02 3.348495e-02 -9.1085e-03 0.631 (TRAH MIcro) + 9 dE -1.392169e-02 1.865037e-02 -9.8241e-03 0.697 (TRAH MIcro) + 9 dE -1.419035e-02 1.734035e-02 -1.0880e-02 0.697 (TRAH MIcro) + 9 dE -1.432997e-02 3.198766e-02 -1.1218e-02 0.697 (TRAH MIcro) + 9 dE -1.437686e-02 2.633016e-02 -1.1261e-02 0.694 (TRAH MIcro) +WARNING: 3 diagonal Hessian elements are negative! + 10 -12553.547636012761 1.099851e-01 0.697 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.004869 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.012419 + 10 dE -1.235384e-08 4.676294e-01 -4.3809e-04 0.000 (TRAH MIcro) + 10 dE -2.562025e-03 5.188346e-02 -2.5428e-03 0.087 (TRAH MIcro) + 10 dE -3.312240e-03 3.771063e-02 -3.2950e-03 0.072 (TRAH MIcro) + 10 dE -4.209300e-03 5.210149e-02 -4.0814e-03 0.177 (TRAH MIcro) + 10 dE -5.996548e-03 3.667387e-02 -5.2594e-03 0.374 (TRAH MIcro) + 10 dE -6.367905e-03 2.910827e-02 -5.4613e-03 0.407 (TRAH MIcro) + 10 dE -7.353778e-03 2.114814e-02 -5.9716e-03 0.481 (TRAH MIcro) + 10 dE -8.216601e-03 2.437647e-02 -6.4560e-03 0.522 (TRAH MIcro) + 10 dE -9.600305e-03 2.931447e-02 -6.9198e-03 0.622 (TRAH MIcro) + 10 dE -1.088020e-02 1.787459e-02 -8.0561e-03 0.697 (TRAH MIcro) + 10 dE -1.107852e-02 1.323188e-02 -8.5810e-03 0.697 (TRAH MIcro) + 10 dE -1.127444e-02 1.372684e-02 -8.9077e-03 0.697 (TRAH MIcro) + 10 dE -1.137060e-02 9.820031e-03 -8.9889e-03 0.697 (TRAH MIcro) +WARNING: 3 diagonal Hessian elements are negative! + 11 -12553.548483274555 1.198000e-01 0.488 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.003174 +WARNING : negative HOMO - LUMO gap : (op = beta) -0.004012 + 11 dE -3.043964e-07 2.354438e+00 -6.7379e-07 0.000 (TRAH MIcro) + 11 dE -3.448219e-03 7.611530e-02 -3.4347e-03 0.063 (TRAH MIcro) + 11 dE -3.829037e-03 4.132508e-02 -3.8131e-03 0.065 (TRAH MIcro) + 11 dE -5.974876e-03 3.858602e-02 -5.7878e-03 0.180 (TRAH MIcro) + 11 dE -6.557325e-03 2.737561e-02 -6.2505e-03 0.222 (TRAH MIcro) + 11 dE -6.840495e-03 2.641458e-02 -6.4600e-03 0.243 (TRAH MIcro) + 11 dE -7.097216e-03 1.764954e-02 -6.6347e-03 0.264 (TRAH MIcro) + 11 dE -7.405481e-03 1.455447e-02 -6.8190e-03 0.293 (TRAH MIcro) + 11 dE -7.728889e-03 1.651293e-02 -6.9676e-03 0.331 (TRAH MIcro) + 11 dE -8.153765e-03 1.445776e-02 -7.1232e-03 0.380 (TRAH MIcro) + 11 dE -8.396354e-03 1.782737e-02 -7.2029e-03 0.407 (TRAH MIcro) + 11 dE -8.653642e-03 1.470850e-02 -7.2929e-03 0.432 (TRAH MIcro) + 11 dE -8.886393e-03 3.315660e-02 -7.3902e-03 0.450 (TRAH MIcro) + 11 dE -9.126541e-03 1.617019e-02 -7.5060e-03 0.465 (TRAH MIcro) +WARNING: 1 diagonal Hessian elements are negative! + 12 -12553.554953097431 4.496059e-02 0.488 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.006008 +WARNING : small HOMO - LUMO gap : (op = beta) 0.010108 + 12 dE -2.416512e-09 2.075474e-01 -8.5693e-05 0.000 (TRAH MIcro) + 12 dE -5.957411e-04 2.109198e-02 -5.9544e-04 0.022 (TRAH MIcro) + 12 dE -2.297975e-03 3.949537e-02 -2.2160e-03 0.192 (TRAH MIcro) + 12 dE -2.673556e-03 2.312959e-02 -2.5379e-03 0.231 (TRAH MIcro) + 12 dE -2.956545e-03 2.273519e-02 -2.7762e-03 0.255 (TRAH MIcro) + 12 dE -3.098984e-03 1.209387e-02 -2.8876e-03 0.271 (TRAH MIcro) + 12 dE -3.153029e-03 1.149233e-02 -2.9298e-03 0.276 (TRAH MIcro) + 12 dE -3.227686e-03 7.742533e-03 -2.9881e-03 0.283 (TRAH MIcro) + 12 dE -3.272285e-03 6.378845e-03 -3.0207e-03 0.289 (TRAH MIcro) + 12 dE -3.313372e-03 5.096342e-03 -3.0425e-03 0.298 (TRAH MIcro) + 12 dE -3.332284e-03 4.820400e-03 -3.0520e-03 0.303 (TRAH MIcro) + 12 dE -3.356256e-03 5.864708e-03 -3.0643e-03 0.309 (TRAH MIcro) + 12 dE -3.400204e-03 6.469520e-03 -3.0870e-03 0.319 (TRAH MIcro) + 12 dE -3.439806e-03 6.392400e-03 -3.1079e-03 0.327 (TRAH MIcro) +WARNING: 1 diagonal Hessian elements are negative! + 13 -12553.558166109740 1.514308e-02 0.585 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.006087 +WARNING : small HOMO - LUMO gap : (op = beta) 0.014614 + 13 dE -1.674865e-10 5.316052e-02 -1.6749e-04 0.000 (TRAH MIcro) + 13 dE -5.693494e-05 9.882933e-03 -5.6932e-05 0.007 (TRAH MIcro) + 13 dE -9.231614e-05 1.080688e-02 -9.2296e-05 0.015 (TRAH MIcro) + 13 dE -1.855177e-04 1.035688e-02 -1.8514e-04 0.045 (TRAH MIcro) + 13 dE -2.223268e-04 7.738356e-03 -2.2157e-04 0.058 (TRAH MIcro) + 13 dE -2.379272e-04 7.148236e-03 -2.3693e-04 0.065 (TRAH MIcro) + 13 dE -2.471370e-04 5.707110e-03 -2.4597e-04 0.069 (TRAH MIcro) + 13 dE -2.604665e-04 6.470450e-03 -2.5902e-04 0.075 (TRAH MIcro) + 13 dE -2.842369e-04 7.611154e-03 -2.8210e-04 0.087 (TRAH MIcro) + 13 dE -3.251421e-04 8.529226e-03 -3.2105e-04 0.113 (TRAH MIcro) + 13 dE -4.057757e-04 1.162575e-02 -3.9478e-04 0.167 (TRAH MIcro) + 13 dE -5.818975e-04 1.847249e-02 -5.4099e-04 0.275 (TRAH MIcro) + 13 dE -1.308856e-03 2.974631e-02 -9.9570e-04 0.585 (TRAH MIcro) + 13 dE -1.899191e-03 2.474988e-02 -2.5920e-03 0.585 (TRAH MIcro) + --------------------------------- + TRAH Step control + --------------------------------- + predicted energy change = -0.001899 + actual energy change = 0.002107 + energy change ratio = -1.109213 + old trust radius = 0.585253 + new trust radius = 0.409677 + reject step? = 1 + 14 -12553.558166109740 4.496059e-02 0.410 (TRAH MAcro) Yes +WARNING: 1 diagonal Hessian elements are negative! + 15 -12553.558166109748 1.514308e-02 0.410 (TRAH MAcro) No +WARNING : negative HOMO - LUMO gap : (op = alpha) -0.006087 +WARNING : small HOMO - LUMO gap : (op = beta) 0.014614 + 15 dE -1.678202e-10 5.321282e-02 -9.4462e-05 0.000 (TRAH MIcro) + 15 dE -5.693189e-05 9.931522e-03 -5.6929e-05 0.007 (TRAH MIcro) + 15 dE -9.226284e-05 1.077665e-02 -9.2243e-05 0.015 (TRAH MIcro) + 15 dE -1.855135e-04 1.031436e-02 -1.8514e-04 0.045 (TRAH MIcro) + 15 dE -2.223291e-04 7.774308e-03 -2.2157e-04 0.058 (TRAH MIcro) + 15 dE -2.379508e-04 7.176067e-03 -2.3695e-04 0.065 (TRAH MIcro) + 15 dE -2.471334e-04 5.783203e-03 -2.4597e-04 0.069 (TRAH MIcro) + 15 dE -2.604621e-04 6.470662e-03 -2.5901e-04 0.075 (TRAH MIcro) + 15 dE -2.842317e-04 7.575284e-03 -2.8209e-04 0.087 (TRAH MIcro) + 15 dE -3.251410e-04 8.601103e-03 -3.2105e-04 0.113 (TRAH MIcro) + 15 dE -4.057677e-04 1.162687e-02 -3.9478e-04 0.167 (TRAH MIcro) + 15 dE -5.818513e-04 1.845768e-02 -5.4095e-04 0.275 (TRAH MIcro) + 15 dE -1.063899e-03 2.134581e-02 -1.9844e-03 0.410 (TRAH MIcro) + 15 dE -1.393555e-03 1.884928e-02 -3.7275e-03 0.410 (TRAH MIcro) + 16 -12553.558693765110 5.103093e-02 0.410 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.009430 +WARNING : small HOMO - LUMO gap : (op = beta) 0.012058 + 16 dE -4.452656e-09 2.809645e-01 -7.0550e-05 0.000 (TRAH MIcro) + 16 dE -6.527187e-04 2.504800e-02 -6.5221e-04 0.028 (TRAH MIcro) + 16 dE -1.421147e-03 4.987099e-02 -1.3918e-03 0.145 (TRAH MIcro) + 16 dE -2.064975e-03 4.276223e-02 -1.9385e-03 0.255 (TRAH MIcro) + 16 dE -2.612442e-03 2.300570e-02 -2.3374e-03 0.343 (TRAH MIcro) + 16 dE -2.916052e-03 1.549890e-02 -2.5389e-03 0.385 (TRAH MIcro) + 16 dE -2.994916e-03 1.557611e-02 -2.5887e-03 0.396 (TRAH MIcro) + 16 dE -3.142243e-03 9.993782e-03 -3.0518e-03 0.410 (TRAH MIcro) + 16 dE -3.212970e-03 7.089785e-03 -3.3228e-03 0.410 (TRAH MIcro) + 16 dE -3.245241e-03 3.993457e-03 -3.6283e-03 0.410 (TRAH MIcro) + 17 -12553.561943919512 6.792063e-02 0.492 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.013189 +WARNING : small HOMO - LUMO gap : (op = beta) 0.007406 + 17 dE -4.150554e-04 5.474239e+01 -4.1504e-04 0.006 (TRAH MIcro) + 17 dE -1.101495e-03 2.764082e+00 -1.1007e-03 0.027 (TRAH MIcro) + 17 dE -1.564630e-03 2.454245e+00 -1.5546e-03 0.080 (TRAH MIcro) + 17 dE -2.044315e-03 1.954011e+00 -1.9948e-03 0.158 (TRAH MIcro) + 17 dE -2.341204e-03 2.624346e-01 -2.2455e-03 0.206 (TRAH MIcro) + 17 dE -2.453779e-03 5.580659e-01 -2.3366e-03 0.224 (TRAH MIcro) + 17 dE -2.489311e-03 7.234984e-01 -2.3651e-03 0.229 (TRAH MIcro) + 17 dE -2.627522e-03 1.364146e-01 -2.4665e-03 0.255 (TRAH MIcro) + 17 dE -2.676967e-03 6.370007e-02 -2.5015e-03 0.265 (TRAH MIcro) + 17 dE -2.705202e-03 2.105119e-01 -2.5181e-03 0.273 (TRAH MIcro) + 17 dE -2.716048e-03 3.451056e-02 -2.5239e-03 0.276 (TRAH MIcro) + 17 dE -2.720338e-03 2.348169e-01 -2.5263e-03 0.277 (TRAH MIcro) + 17 dE -2.722757e-03 1.014568e-01 -2.5276e-03 0.278 (TRAH MIcro) + 17 dE -2.723001e-03 2.669028e-03 -2.5280e-03 0.278 (TRAH MIcro) + 18 -12553.565453621812 3.085799e-02 0.590 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.011670 +WARNING : small HOMO - LUMO gap : (op = beta) 0.012577 + 18 dE -7.106300e-09 3.627197e-01 -2.8598e-05 0.000 (TRAH MIcro) + 18 dE -2.458613e-04 1.253904e-02 -2.4582e-04 0.013 (TRAH MIcro) + 18 dE -1.376470e-03 4.870709e-02 -1.3138e-03 0.218 (TRAH MIcro) + 18 dE -1.730860e-03 3.392856e-02 -1.6075e-03 0.277 (TRAH MIcro) + 18 dE -2.188793e-03 3.540482e-02 -1.9498e-03 0.350 (TRAH MIcro) + 18 dE -2.277479e-03 2.448374e-02 -2.0158e-03 0.360 (TRAH MIcro) + 18 dE -2.450101e-03 1.609823e-02 -2.1385e-03 0.382 (TRAH MIcro) + 18 dE -2.627013e-03 1.136925e-02 -2.2549e-03 0.406 (TRAH MIcro) + 18 dE -2.736225e-03 8.178096e-03 -2.3182e-03 0.425 (TRAH MIcro) + 18 dE -2.799742e-03 4.904466e-03 -2.3514e-03 0.437 (TRAH MIcro) + 18 dE -2.816079e-03 2.704761e-03 -2.3596e-03 0.440 (TRAH MIcro) + 19 -12553.568408288207 4.302424e-02 0.708 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.010600 +WARNING : small HOMO - LUMO gap : (op = beta) 0.009919 + 19 dE -2.704614e-07 2.250837e+00 -4.1848e-07 0.000 (TRAH MIcro) + 19 dE -3.673240e-04 3.237640e-01 -3.6721e-04 0.017 (TRAH MIcro) + 19 dE -5.853124e-04 1.981677e-02 -5.8470e-04 0.032 (TRAH MIcro) + 19 dE -6.712375e-04 1.965728e-02 -6.6964e-04 0.049 (TRAH MIcro) + 19 dE -9.344978e-04 3.696530e-02 -9.1763e-04 0.136 (TRAH MIcro) + 19 dE -1.001716e-03 4.646592e-02 -9.7753e-04 0.157 (TRAH MIcro) + 19 dE -1.023717e-03 3.681986e-02 -9.9669e-04 0.165 (TRAH MIcro) + 19 dE -1.076703e-03 5.888897e-03 -1.0416e-03 0.183 (TRAH MIcro) + 19 dE -1.123811e-03 1.493771e-02 -1.0795e-03 0.203 (TRAH MIcro) + 19 dE -1.138064e-03 8.637115e-03 -1.0899e-03 0.210 (TRAH MIcro) + 19 dE -1.145968e-03 5.131148e-03 -1.0949e-03 0.216 (TRAH MIcro) + 19 dE -1.148284e-03 2.670672e-03 -1.0963e-03 0.218 (TRAH MIcro) + 20 -12553.569570683028 9.261818e-03 0.850 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.015742 +WARNING : small HOMO - LUMO gap : (op = beta) 0.013122 + 20 dE -6.519651e-11 3.372966e-02 -6.5197e-05 0.000 (TRAH MIcro) + 20 dE -2.015485e-05 4.474792e-03 -2.0155e-05 0.004 (TRAH MIcro) + 20 dE -4.972142e-05 7.446842e-03 -4.9706e-05 0.017 (TRAH MIcro) + 20 dE -5.971177e-05 5.234999e-03 -5.9677e-05 0.024 (TRAH MIcro) + 20 dE -7.548030e-05 2.991840e-03 -7.5377e-05 0.037 (TRAH MIcro) + 20 dE -7.813149e-05 1.657906e-03 -7.8009e-05 0.040 (TRAH MIcro) + 20 dE -7.881301e-05 1.281953e-03 -7.8686e-05 0.040 (TRAH MIcro) + 20 dE -8.020278e-05 9.333597e-04 -8.0066e-05 0.041 (TRAH MIcro) + 20 dE -8.131949e-05 8.586510e-04 -8.1172e-05 0.043 (TRAH MIcro) + 21 -12553.569654075751 1.334945e-03 1.019 (TRAH MAcro) No +WARNING : small HOMO - LUMO gap : (op = alpha) 0.013963 +WARNING : small HOMO - LUMO gap : (op = beta) 0.012656 + 21 dE -1.339343e-12 4.831222e-03 -1.3393e-06 0.000 (TRAH MIcro) + 21 dE -3.084571e-07 1.366397e-03 -3.0846e-07 0.000 (TRAH MIcro) + 21 dE -5.675652e-07 7.964478e-04 -5.6777e-07 0.002 (TRAH MIcro) + 21 dE -6.856333e-07 4.399093e-04 -6.8563e-07 0.002 (TRAH MIcro) + 21 dE -8.509382e-07 4.864256e-04 -8.5093e-07 0.004 (TRAH MIcro) + 21 dE -9.149020e-07 4.616727e-04 -9.1489e-07 0.004 (TRAH MIcro) + 21 dE -9.569683e-07 4.559142e-04 -9.5695e-07 0.005 (TRAH MIcro) + 21 dE -1.048532e-06 2.438003e-04 -1.0485e-06 0.006 (TRAH MIcro) + 21 dE -1.093960e-06 1.907706e-04 -1.0939e-06 0.007 (TRAH MIcro) + 21 dE -1.109791e-06 1.110359e-04 -1.1097e-06 0.007 (TRAH MIcro) + 22 -12553.569655202369 1.110302e-04 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = alpha) 0.013905 +WARNING : small HOMO - LUMO gap : (op = beta) 0.012630 + 22 dE -2.517152e-09 9.306038e-05 (NR MIcro) + 22 dE -4.197924e-09 5.841545e-05 (NR MIcro) + 22 dE -5.805988e-09 3.862354e-05 (NR MIcro) + 22 dE -6.175437e-09 2.896528e-05 (NR MIcro) + 22 dE -6.845945e-09 2.191217e-05 (NR MIcro) + 22 dE -7.056234e-09 2.161412e-05 (NR MIcro) + 22 dE -7.171804e-09 1.548955e-05 (NR MIcro) + 22 dE -7.256395e-09 1.293959e-05 (NR MIcro) + 22 dE -7.312851e-09 9.346803e-06 (NR MIcro) + 22 dE -7.370830e-09 5.314266e-06 (NR MIcro) + 22 dE -7.389725e-09 3.599997e-06 (NR MIcro) + 23 -12553.569655210327 3.606749e-06 (NR MAcro) +WARNING : small HOMO - LUMO gap : (op = alpha) 0.013904 +WARNING : small HOMO - LUMO gap : (op = beta) 0.012629 + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 322 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -12553.56965521 Eh -341599.99693 eV + +Components: +Nuclear Repulsion : 37328.59844553 Eh 1015762.80409 eV +Electronic Energy : -49882.16810074 Eh -1357362.80101 eV +One Electron Energy: -91791.51129670 Eh -2497774.00676 eV +Two Electron Energy: 41909.34319596 Eh 1140411.20575 eV + +Virial components: +Potential Energy : -25076.25972901 Eh -682359.71772 eV +Kinetic Energy : 12522.69007380 Eh 340759.72080 eV +Virial Ratio : 2.00246589 + + +DFT components: +N(Alpha) : 464.000456729096 electrons +N(Beta) : 463.000485602837 electrons +N(Total) : 927.000942331932 electrons +E(X) : -980.429461121267 Eh +E(C) : -33.067416346519 Eh +E(XC) : -1013.496877467787 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.9581e-09 Tolerance : 1.0000e-07 + Last Orbital Gradient ... 3.6067e-06 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7852e-04 + + **** THE GBW FILE WAS UPDATED (orca.gbw) **** + **** DENSITY orca.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 5.608184 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 4.858184 + + **** THE GBW FILE WAS UPDATED (orca.gbw) **** + **** DENSITY orca.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -254.727011 -6931.4744 + 1 1.0000 -254.726049 -6931.4482 + 2 1.0000 -254.721545 -6931.3256 + 3 1.0000 -254.720912 -6931.3084 + 4 1.0000 -128.800636 -3504.8435 + 5 1.0000 -88.046002 -2395.8535 + 6 1.0000 -88.043901 -2395.7964 + 7 1.0000 -88.040607 -2395.7067 + 8 1.0000 -88.038995 -2395.6628 + 9 1.0000 -88.026253 -2395.3161 + 10 1.0000 -88.024367 -2395.2648 + 11 1.0000 -88.020524 -2395.1602 + 12 1.0000 -88.017658 -2395.0822 + 13 1.0000 -29.554651 -804.2229 + 14 1.0000 -29.553421 -804.1895 + 15 1.0000 -29.514830 -803.1394 + 16 1.0000 -29.513894 -803.1139 + 17 1.0000 -25.495896 -693.7786 + 18 1.0000 -25.494719 -693.7466 + 19 1.0000 -25.490675 -693.6365 + 20 1.0000 -25.489693 -693.6098 + 21 1.0000 -25.489373 -693.6011 + 22 1.0000 -25.488578 -693.5795 + 23 1.0000 -25.466710 -692.9844 + 24 1.0000 -25.465667 -692.9560 + 25 1.0000 -25.464280 -692.9183 + 26 1.0000 -25.463912 -692.9083 + 27 1.0000 -25.461643 -692.8465 + 28 1.0000 -25.458507 -692.7612 + 29 1.0000 -12.853328 -349.7568 + 30 1.0000 -10.261331 -279.2250 + 31 1.0000 -10.261320 -279.2247 + 32 1.0000 -10.261270 -279.2234 + 33 1.0000 -9.922316 -270.0000 + 34 1.0000 -9.922226 -269.9975 + 35 1.0000 -9.915843 -269.8238 + 36 1.0000 -9.914567 -269.7891 + 37 1.0000 -9.914148 -269.7777 + 38 1.0000 -9.912813 -269.7413 + 39 1.0000 -9.909770 -269.6585 + 40 1.0000 -9.909124 -269.6410 + 41 1.0000 -9.908640 -269.6278 + 42 1.0000 -9.908634 -269.6276 + 43 1.0000 -9.905583 -269.5446 + 44 1.0000 -9.905035 -269.5297 + 45 1.0000 -9.902958 -269.4732 + 46 1.0000 -9.902075 -269.4492 + 47 1.0000 -9.900304 -269.4010 + 48 1.0000 -9.899677 -269.3839 + 49 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23.142009 629.7261 + 4081 0.0000 23.419651 637.2811 + 4082 0.0000 23.424083 637.4017 + 4083 0.0000 23.443137 637.9202 + 4084 0.0000 23.453853 638.2118 + 4085 0.0000 23.459747 638.3722 + 4086 0.0000 23.470196 638.6565 + 4087 0.0000 23.485179 639.0642 + 4088 0.0000 23.489440 639.1802 + 4089 0.0000 25.839938 703.1405 + 4090 0.0000 25.879785 704.2247 + 4091 0.0000 25.913723 705.1482 + 4092 0.0000 26.010251 707.7749 + 4093 0.0000 167.158623 4548.6174 + 4094 0.0000 167.166414 4548.8294 + 4095 0.0000 167.214611 4550.1409 + 4096 0.0000 167.267735 4551.5865 + 4097 0.0000 215.768664 5871.3638 + 4098 0.0000 215.789346 5871.9266 + 4099 0.0000 215.801384 5872.2542 + 4100 0.0000 215.804151 5872.3295 + 4101 0.0000 215.818456 5872.7187 + 4102 0.0000 215.819522 5872.7478 + 4103 0.0000 215.837519 5873.2375 + 4104 0.0000 215.879617 5874.3830 + 4105 0.0000 215.903217 5875.0252 + 4106 0.0000 215.932878 5875.8323 + 4107 0.0000 215.947538 5876.2312 + 4108 0.0000 215.971961 5876.8958 + 4109 0.0000 720.982282 19618.9253 + 4110 0.0000 721.003798 19619.5108 + 4111 0.0000 721.039250 19620.4755 + 4112 0.0000 721.077632 19621.5199 + 4113 0.0000 2452.374443 66732.5012 + 4114 0.0000 2452.397574 66733.1306 + 4115 0.0000 2452.426994 66733.9312 + 4116 0.0000 2452.460140 66734.8331 + 4117 0.0000 8068.593362 219557.5875 + 4118 0.0000 8068.615657 219558.1941 + 4119 0.0000 8068.641374 219558.8940 + 4120 0.0000 8068.671085 219559.7024 + 4121 0.0000 28469.495946 774694.3694 + 4122 0.0000 28469.516605 774694.9315 + 4123 0.0000 28469.539422 774695.5524 + 4124 0.0000 28469.566173 774696.2804 + 4125 0.0000 117234.969132 3190125.6929 + 4126 0.0000 117234.987486 3190126.1924 + 4127 0.0000 117235.007555 3190126.7385 + 4128 0.0000 117235.031268 3190127.3837 + 4129 0.0000 597772.618758 16266219.9150 + 4130 0.0000 597772.634100 16266220.3325 + 4131 0.0000 597772.651204 16266220.7979 + 4132 0.0000 597772.671520 16266221.3508 + 4133 0.0000 2211662.683969 60182401.2449 + 4134 0.0000 2211662.697889 60182401.6237 + 4135 0.0000 2211662.713710 60182402.0542 + 4136 0.0000 2211662.732566 60182402.5674 + 4137 0.0000 6563604.787533 178604766.3596 + 4138 0.0000 6563604.800404 178604766.7099 + 4139 0.0000 6563604.815431 178604767.1188 + 4140 0.0000 6563604.833402 178604767.6078 + 4141 0.0000 18768397.522103 510714060.7776 + 4142 0.0000 18768397.533924 510714061.0992 + 4143 0.0000 18768397.548198 510714061.4876 + 4144 0.0000 18768397.565366 510714061.9548 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 Fe: 0.399846 -2.479085 + 1 Fe: 0.211154 2.891203 + 2 Fe: 1.098022 2.660687 + 3 Fe: 1.017904 -2.451126 + 4 K : 0.103070 0.031914 + 5 S : -0.494785 -0.008534 + 6 S : -0.352771 0.174103 + 7 S : -0.493707 0.122456 + 8 S : -0.449684 0.007177 + 9 S : -0.516593 0.103457 + 10 S : -0.562649 0.079012 + 11 S : -0.472270 -0.112170 + 12 S : -0.284102 -0.024195 + 13 C : -0.082179 -0.026543 + 14 C : 0.066940 0.007460 + 15 C : 0.065998 -0.002906 + 16 C : 0.032609 0.004830 + 17 C : 0.223560 0.005970 + 18 C : 0.138763 0.002813 + 19 C : -0.081530 0.007752 + 20 C : 0.022314 0.005386 + 21 C : 0.209789 0.005471 + 22 C : 0.075445 -0.004456 + 23 C : 0.127734 -0.015084 + 24 C : 0.036906 -0.003019 + 25 C : -0.151769 0.005726 + 26 H : 0.097719 -0.000610 + 27 C : 0.132966 0.012898 + 28 C : -0.207513 0.004624 + 29 H : 0.099260 -0.000236 + 30 C : 0.157374 -0.007696 + 31 C : -0.020336 0.004816 + 32 C : -0.341718 -0.001935 + 33 H : 0.071436 -0.000003 + 34 C : 0.218961 0.004277 + 35 C : -0.240087 -0.004558 + 36 H : 0.107407 -0.000203 + 37 C : 0.106912 0.001200 + 38 C : -0.069297 -0.006222 + 39 C : 0.120621 -0.002285 + 40 C : -0.401408 0.003023 + 41 H : 0.165240 0.002840 + 42 H : 0.111771 0.000217 + 43 H : 0.193856 0.000973 + 44 C : 0.109787 -0.004560 + 45 C : -0.386773 -0.000023 + 46 H : 0.116593 0.000035 + 47 H : 0.139748 0.000003 + 48 H : 0.142735 0.001120 + 49 C : 0.192004 -0.001611 + 50 C : 0.027374 0.011045 + 51 C : -0.153300 -0.003320 + 52 H : 0.103604 0.000633 + 53 C : -0.105357 -0.003571 + 54 H : 0.094132 0.000945 + 55 C : -0.254991 -0.000729 + 56 H : 0.077931 -0.000066 + 57 C : -0.136820 -0.013937 + 58 H : 0.090923 0.000767 + 59 C : -0.010663 -0.010813 + 60 C : 0.214607 -0.001601 + 61 C : 0.210934 0.028216 + 62 C : -0.450556 -0.006518 + 63 H : 0.110070 0.000729 + 64 H : 0.147564 -0.002190 + 65 H : 0.164511 -0.002043 + 66 C : -0.314082 -0.000557 + 67 H : 0.071492 0.000017 + 68 C : 0.065739 -0.001309 + 69 C : -0.004758 0.011074 + 70 C : 0.091454 -0.009207 + 71 C : 0.140947 -0.003595 + 72 C : 0.147044 0.003817 + 73 C : -0.149200 0.009133 + 74 H : 0.093619 -0.000503 + 75 C : -0.326430 0.000858 + 76 H : 0.095698 -0.000169 + 77 C : -0.290429 -0.001505 + 78 H : 0.066480 0.000033 + 79 C : 0.116059 0.010147 + 80 C : 0.246496 -0.000321 + 81 C : -0.295999 0.001314 + 82 H : 0.079380 -0.000015 + 83 C : -0.152216 -0.002179 + 84 H : 0.099746 0.000442 + 85 C : 0.056771 -0.013886 + 86 C : -0.348372 -0.004511 + 87 H : 0.154485 -0.002498 + 88 C : -0.287554 -0.000767 + 89 H : 0.063355 -0.000066 + 90 C : 0.158245 0.010470 + 91 C : 0.091348 0.015871 + 92 C : 0.186175 -0.009456 + 93 C : 0.123929 -0.000408 + 94 C : -0.336059 -0.000438 + 95 H : 0.075937 -0.000030 + 96 C : 0.243964 0.001780 + 97 C : -0.414077 -0.000081 + 98 H : 0.145560 -0.001627 + 99 H : 0.111250 -0.002142 + 100 H : 0.111851 -0.000033 + 101 C : -0.221976 -0.010105 + 102 H : 0.172518 0.001831 + 103 C : -0.527334 0.001456 + 104 H : 0.149305 0.003304 + 105 H : 0.100652 0.000377 + 106 H : 0.146502 -0.001012 + 107 C : -0.435220 0.000022 + 108 H : 0.141578 0.000125 + 109 H : 0.137131 0.000008 + 110 H : 0.118521 0.000000 + 111 C : 0.208018 0.004909 + 112 C : -0.365403 0.000773 + 113 H : 0.126679 0.000000 + 114 H : 0.133574 0.000732 + 115 H : 0.110157 -0.000003 + 116 C : -0.399177 -0.000120 + 117 H : 0.129954 0.000134 + 118 H : 0.126203 0.000098 + 119 H : 0.117308 0.000005 + 120 C : -0.424342 0.001231 + 121 H : 0.108905 -0.000014 + 122 H : 0.147126 -0.000085 + 123 H : 0.176734 0.002873 + 124 C : 0.171526 0.000258 + 125 C : -0.231904 0.002538 + 126 H : 0.116185 0.000106 + 127 C : 0.172608 0.001019 + 128 C : -0.149826 -0.002552 + 129 H : 0.095349 0.000923 + 130 C : 0.238053 0.004205 + 131 C : -0.350404 0.001902 + 132 H : 0.054826 -0.000868 + 133 C : -0.161333 0.010677 + 134 H : 0.089472 -0.000589 + 135 C : 0.180215 -0.012367 + 136 C : -0.430490 0.000018 + 137 H : 0.134209 -0.000017 + 138 H : 0.140744 -0.000064 + 139 H : 0.125680 0.000000 + 140 C : -0.338256 0.000684 + 141 H : 0.116284 -0.000036 + 142 H : 0.122528 -0.000019 + 143 H : 0.132591 -0.000462 + 144 C : -0.311927 -0.002682 + 145 H : 0.059741 -0.000001 + 146 C : -0.488926 -0.001344 + 147 H : 0.159621 0.001559 + 148 H : 0.169595 -0.000549 + 149 H : 0.098094 0.000145 + 150 C : -0.387716 0.001010 + 151 H : 0.143309 -0.000033 + 152 H : 0.132650 -0.000058 + 153 H : 0.117391 -0.000033 + 154 C : -0.360039 -0.000647 + 155 H : 0.125724 -0.000179 + 156 H : 0.113473 -0.000113 + 157 H : 0.128512 -0.002415 + 158 C : -0.372800 0.000652 + 159 H : 0.135594 0.003105 + 160 H : 0.125699 -0.000006 + 161 H : 0.111669 0.000302 + 162 C : -0.378888 0.000050 + 163 H : 0.155247 -0.000990 + 164 H : 0.130274 -0.000071 + 165 H : 0.112332 0.000023 + 166 C : -0.229866 -0.006447 + 167 H : 0.119056 -0.009165 + 168 C : -0.365122 -0.000044 + 169 H : 0.120496 -0.000014 + 170 H : 0.139127 -0.000012 + 171 H : 0.140329 -0.000613 + 172 C : -0.347558 -0.008445 + 173 H : 0.063277 -0.000087 + 174 C : -0.164023 0.004849 + 175 H : 0.105840 -0.000686 + 176 C : -0.200982 0.003053 + 177 H : 0.098790 -0.000633 + 178 C : -0.373979 -0.000320 + 179 H : 0.126921 0.000010 + 180 H : 0.148122 -0.000048 + 181 H : 0.113518 0.000023 + 182 C : -0.446108 0.000527 + 183 H : 0.153568 0.000003 + 184 H : 0.129885 -0.000022 + 185 H : 0.116174 -0.000063 + 186 C : -0.396477 0.000002 + 187 H : 0.132654 -0.000021 + 188 H : 0.121338 0.000003 + 189 H : 0.123888 -0.000003 + 190 C : -0.373336 0.000807 + 191 H : 0.111489 0.000092 + 192 H : 0.138049 0.002162 + 193 H : 0.128365 0.000106 + 194 C : -0.128957 -0.011433 + 195 H : 0.094607 0.000658 + 196 C : 0.232703 0.009916 + 197 C : -0.397528 -0.000067 + 198 H : 0.128898 0.000018 + 199 H : 0.124929 0.000035 + 200 H : 0.128648 0.000010 + 201 C : -0.432234 0.002514 + 202 H : 0.129458 0.001032 + 203 H : 0.137124 -0.000118 + 204 H : 0.119491 0.000251 + 205 C : -0.394171 0.001031 + 206 H : 0.100594 -0.000045 + 207 H : 0.116901 -0.000002 + 208 H : 0.128917 -0.000014 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 Fes : 6.152358 s : 6.152358 + pz : 4.269922 p : 13.049215 + px : 4.312730 + py : 4.466563 + dz2 : 1.176137 d : 6.398414 + dxz : 1.267244 + dyz : 1.466725 + dx2y2 : 1.252750 + dxy : 1.235557 + f0 : 0.000024 f : 0.000166 + f+1 : 0.000021 + f-1 : 0.000026 + f+2 : 0.000015 + f-2 : 0.000010 + f+3 : 0.000041 + f-3 : 0.000030 + 1 Fes : 6.298936 s : 6.298936 + pz : 4.440661 p : 13.111340 + px : 4.331343 + py : 4.339337 + dz2 : 1.211638 d : 6.378412 + dxz : 1.235322 + dyz : 1.456041 + dx2y2 : 1.235329 + dxy : 1.240081 + f0 : 0.000027 f : 0.000158 + f+1 : 0.000020 + f-1 : 0.000019 + f+2 : 0.000024 + f-2 : 0.000013 + f+3 : 0.000028 + f-3 : 0.000027 + 2 Fes : 5.624516 s : 5.624516 + pz : 4.417591 p : 12.869929 + px : 4.267691 + py : 4.184647 + dz2 : 1.195403 d : 6.407374 + dxz : 1.281665 + dyz : 1.446896 + dx2y2 : 1.259569 + dxy : 1.223842 + f0 : 0.000028 f : 0.000159 + f+1 : 0.000020 + f-1 : 0.000027 + f+2 : 0.000018 + f-2 : 0.000014 + f+3 : 0.000029 + f-3 : 0.000023 + 3 Fes : 5.667009 s : 5.667009 + pz : 4.335732 p : 12.904246 + px : 4.355581 + py : 4.212933 + dz2 : 1.203683 d : 6.410661 + dxz : 1.271523 + dyz : 1.371485 + dx2y2 : 1.324133 + dxy : 1.239837 + f0 : 0.000031 f : 0.000180 + f+1 : 0.000027 + f-1 : 0.000025 + f+2 : 0.000014 + f-2 : 0.000023 + f+3 : 0.000029 + f-3 : 0.000031 + 4 K s : 6.343100 s : 6.343100 + pz : 4.024379 p : 12.365560 + px : 4.087909 + py : 4.253272 + dz2 : 0.034124 d : 0.188271 + dxz : 0.016812 + dyz : 0.038171 + dx2y2 : 0.084627 + dxy : 0.014538 + 5 S s : 5.967755 s : 5.967755 + pz : 3.463128 p : 10.353590 + px : 3.438419 + py : 3.452044 + dz2 : 0.025268 d : 0.161933 + dxz : 0.034442 + dyz : 0.037171 + dx2y2 : 0.031447 + dxy : 0.033605 + f0 : 0.002032 f : 0.011507 + f+1 : 0.001418 + f-1 : 0.001448 + f+2 : 0.001517 + f-2 : 0.001188 + f+3 : 0.002274 + f-3 : 0.001629 + 6 S s : 5.950538 s : 5.950538 + pz : 3.326253 p : 10.253119 + px : 3.492802 + py : 3.434064 + dz2 : 0.024341 d : 0.137476 + dxz : 0.026964 + dyz : 0.036472 + dx2y2 : 0.023875 + dxy : 0.025824 + f0 : 0.001392 f : 0.011638 + f+1 : 0.001209 + f-1 : 0.002641 + f+2 : 0.002349 + f-2 : 0.001817 + f+3 : 0.001095 + f-3 : 0.001136 + 7 S s : 5.908277 s : 5.908277 + pz : 3.651848 p : 10.442891 + px : 3.199827 + py : 3.591215 + dz2 : 0.020559 d : 0.131915 + dxz : 0.027708 + dyz : 0.013711 + dx2y2 : 0.038324 + dxy : 0.031614 + f0 : 0.001101 f : 0.010625 + f+1 : 0.001544 + f-1 : 0.000936 + f+2 : 0.001632 + f-2 : 0.000856 + f+3 : 0.002210 + f-3 : 0.002346 + 8 S s : 6.000247 s : 6.000247 + pz : 3.434200 p : 10.290547 + px : 3.397244 + py : 3.459102 + dz2 : 0.024624 d : 0.148260 + dxz : 0.033507 + dyz : 0.032332 + dx2y2 : 0.027195 + dxy : 0.030601 + f0 : 0.001672 f : 0.010631 + f+1 : 0.001702 + f-1 : 0.001252 + f+2 : 0.001468 + f-2 : 0.000989 + f+3 : 0.001440 + f-3 : 0.002107 + 9 S s : 6.007187 s : 6.007187 + pz : 3.380256 p : 10.349403 + px : 3.534067 + py : 3.435080 + dz2 : 0.025038 d : 0.150371 + dxz : 0.031490 + dyz : 0.034011 + dx2y2 : 0.029390 + dxy : 0.030442 + f0 : 0.001169 f : 0.009632 + f+1 : 0.001477 + f-1 : 0.001974 + f+2 : 0.000978 + f-2 : 0.000916 + f+3 : 0.001870 + f-3 : 0.001248 + 10 S s : 5.998558 s : 5.998558 + pz : 3.428162 p : 10.400054 + px : 3.467149 + py : 3.504743 + dz2 : 0.027270 d : 0.153523 + dxz : 0.034554 + dyz : 0.035577 + dx2y2 : 0.026186 + dxy : 0.029937 + f0 : 0.002006 f : 0.010514 + f+1 : 0.001463 + f-1 : 0.001481 + f+2 : 0.001219 + f-2 : 0.001145 + f+3 : 0.001191 + f-3 : 0.002008 + 11 S s : 5.915233 s : 5.915233 + pz : 3.623204 p : 10.409972 + px : 3.120448 + py : 3.666320 + dz2 : 0.020984 d : 0.136278 + dxz : 0.031477 + dyz : 0.011213 + dx2y2 : 0.045984 + dxy : 0.026620 + f0 : 0.001131 f : 0.010788 + f+1 : 0.001815 + f-1 : 0.000634 + f+2 : 0.001672 + f-2 : 0.000745 + f+3 : 0.002623 + f-3 : 0.002167 + 12 S s : 5.888722 s : 5.888722 + pz : 3.324144 p : 10.241154 + px : 3.537162 + py : 3.379848 + dz2 : 0.032305 d : 0.143035 + dxz : 0.029897 + dyz : 0.038124 + dx2y2 : 0.023141 + dxy : 0.019568 + f0 : 0.001868 f : 0.011191 + f+1 : 0.001744 + f-1 : 0.002144 + f+2 : 0.001473 + f-2 : 0.001868 + f+3 : 0.000932 + f-3 : 0.001161 + 13 C s : 3.257326 s : 3.257326 + pz : 0.802330 p : 2.672960 + px : 0.970508 + py : 0.900122 + dz2 : 0.032511 d : 0.143359 + dxz : 0.026946 + dyz : 0.042911 + dx2y2 : 0.019815 + dxy : 0.021176 + f0 : 0.001964 f : 0.008533 + f+1 : 0.001129 + f-1 : 0.001029 + f+2 : 0.001437 + f-2 : 0.001096 + f+3 : 0.000903 + f-3 : 0.000976 + 14 C s : 3.406663 s : 3.406663 + pz : 0.846415 p : 2.372567 + px : 0.900431 + py : 0.625721 + dz2 : 0.036932 d : 0.144219 + dxz : 0.023894 + dyz : 0.042239 + dx2y2 : 0.017133 + dxy : 0.024021 + f0 : 0.001980 f : 0.009611 + f+1 : 0.001320 + f-1 : 0.001926 + f+2 : 0.001245 + f-2 : 0.001142 + f+3 : 0.001175 + f-3 : 0.000824 + 15 C s : 3.436408 s : 3.436408 + pz : 0.631850 p : 2.350640 + px : 0.884160 + py : 0.834630 + dz2 : 0.032485 d : 0.137530 + dxz : 0.034427 + dyz : 0.025267 + dx2y2 : 0.023986 + dxy : 0.021366 + f0 : 0.001806 f : 0.009425 + f+1 : 0.001356 + f-1 : 0.001047 + f+2 : 0.001041 + f-2 : 0.001915 + f+3 : 0.001481 + f-3 : 0.000779 + 16 C s : 3.401906 s : 3.401906 + pz : 0.696661 p : 2.411085 + px : 0.934230 + py : 0.780194 + dz2 : 0.034592 d : 0.144799 + dxz : 0.024421 + dyz : 0.042764 + dx2y2 : 0.019907 + dxy : 0.023115 + f0 : 0.002014 f : 0.009602 + f+1 : 0.001129 + f-1 : 0.001761 + f+2 : 0.001486 + f-2 : 0.001067 + f+3 : 0.001495 + f-3 : 0.000649 + 17 C s : 3.328971 s : 3.328971 + pz : 0.834393 p : 2.295865 + px : 0.858736 + py : 0.602735 + dz2 : 0.037763 d : 0.141939 + dxz : 0.024243 + dyz : 0.036857 + dx2y2 : 0.020550 + dxy : 0.022526 + f0 : 0.002178 f : 0.009665 + f+1 : 0.001229 + f-1 : 0.001350 + f+2 : 0.001684 + f-2 : 0.001177 + f+3 : 0.001009 + f-3 : 0.001037 + 18 C s : 3.239112 s : 3.239112 + pz : 0.921584 p : 2.468156 + px : 0.662015 + py : 0.884556 + dz2 : 0.025934 d : 0.145671 + dxz : 0.032133 + dyz : 0.016134 + dx2y2 : 0.035638 + dxy : 0.035832 + f0 : 0.000630 f : 0.008298 + f+1 : 0.001040 + f-1 : 0.001398 + f+2 : 0.001543 + f-2 : 0.001155 + f+3 : 0.001357 + f-3 : 0.001175 + 19 C s : 3.454189 s : 3.454189 + pz : 0.818341 p : 2.474400 + px : 0.792296 + py : 0.863763 + dz2 : 0.025884 d : 0.143294 + dxz : 0.032716 + dyz : 0.019043 + dx2y2 : 0.032465 + dxy : 0.033187 + f0 : 0.001144 f : 0.009648 + f+1 : 0.000878 + f-1 : 0.001475 + f+2 : 0.001762 + f-2 : 0.001448 + f+3 : 0.001563 + f-3 : 0.001377 + 20 C s : 3.408935 s : 3.408935 + pz : 0.843869 p : 2.417289 + px : 0.842658 + py : 0.730762 + dz2 : 0.022954 d : 0.141822 + dxz : 0.030849 + dyz : 0.016786 + dx2y2 : 0.035070 + dxy : 0.036163 + f0 : 0.000928 f : 0.009640 + f+1 : 0.001079 + f-1 : 0.001327 + f+2 : 0.001719 + f-2 : 0.001274 + f+3 : 0.002024 + f-3 : 0.001290 + 21 C s : 3.357206 s : 3.357206 + pz : 0.708591 p : 2.289106 + px : 0.758731 + py : 0.821783 + dz2 : 0.032820 d : 0.134632 + dxz : 0.032315 + dyz : 0.030537 + dx2y2 : 0.021129 + dxy : 0.017830 + f0 : 0.001370 f : 0.009268 + f+1 : 0.001915 + f-1 : 0.001608 + f+2 : 0.000975 + f-2 : 0.001329 + f+3 : 0.000903 + f-3 : 0.001168 + 22 C s : 3.386069 s : 3.386069 + pz : 0.681033 p : 2.386936 + px : 0.911810 + py : 0.794092 + dz2 : 0.035350 d : 0.141921 + dxz : 0.024075 + dyz : 0.035476 + dx2y2 : 0.022589 + dxy : 0.024431 + f0 : 0.002057 f : 0.009629 + f+1 : 0.000990 + f-1 : 0.001343 + f+2 : 0.001830 + f-2 : 0.001164 + f+3 : 0.001035 + f-3 : 0.001211 + 23 C s : 3.399797 s : 3.399797 + pz : 0.562366 p : 2.328457 + px : 0.846489 + py : 0.919602 + dz2 : 0.034031 d : 0.134624 + dxz : 0.038108 + dyz : 0.020617 + dx2y2 : 0.018444 + dxy : 0.023424 + f0 : 0.001189 f : 0.009388 + f+1 : 0.002525 + f-1 : 0.001023 + f+2 : 0.001120 + f-2 : 0.001268 + f+3 : 0.001142 + f-3 : 0.001121 + 24 C s : 3.285038 s : 3.285038 + pz : 0.908486 p : 2.522295 + px : 0.739996 + py : 0.873813 + dz2 : 0.012541 d : 0.146299 + dxz : 0.019603 + dyz : 0.028230 + dx2y2 : 0.045126 + dxy : 0.040799 + f0 : 0.001004 f : 0.009462 + f+1 : 0.000891 + f-1 : 0.000960 + f+2 : 0.001005 + f-2 : 0.001169 + f+3 : 0.002160 + f-3 : 0.002273 + 25 C s : 3.222254 s : 3.222254 + pz : 0.944252 p : 2.837512 + px : 0.965861 + py : 0.927398 + dz2 : 0.028568 d : 0.085153 + dxz : 0.020961 + dyz : 0.017258 + dx2y2 : 0.011288 + dxy : 0.007077 + f0 : 0.001712 f : 0.006851 + f+1 : 0.000989 + f-1 : 0.000859 + f+2 : 0.001239 + f-2 : 0.001013 + f+3 : 0.000514 + f-3 : 0.000525 + 26 H s : 0.880381 s : 0.880381 + pz : 0.004001 p : 0.021900 + px : 0.005504 + py : 0.012395 + 27 C s : 3.377727 s : 3.377727 + pz : 0.962878 p : 2.343188 + px : 0.872864 + py : 0.507446 + dz2 : 0.010359 d : 0.136714 + dxz : 0.022902 + dyz : 0.018862 + dx2y2 : 0.040978 + dxy : 0.043613 + f0 : 0.001478 f : 0.009406 + f+1 : 0.000600 + f-1 : 0.000875 + f+2 : 0.000989 + f-2 : 0.001038 + f+3 : 0.003048 + f-3 : 0.001377 + 28 C s : 3.264954 s : 3.264954 + pz : 0.937216 p : 2.849214 + px : 0.979045 + py : 0.932952 + dz2 : 0.016248 d : 0.086470 + dxz : 0.008147 + dyz : 0.027859 + dx2y2 : 0.015969 + dxy : 0.018248 + f0 : 0.001234 f : 0.006875 + f+1 : 0.000571 + f-1 : 0.000927 + f+2 : 0.001382 + f-2 : 0.000646 + f+3 : 0.000955 + f-3 : 0.001160 + 29 H s : 0.878824 s : 0.878824 + pz : 0.010844 p : 0.021915 + px : 0.004863 + py : 0.006208 + 30 C s : 3.386606 s : 3.386606 + pz : 0.792796 p : 2.311679 + px : 0.943409 + py : 0.575474 + dz2 : 0.031405 d : 0.134966 + dxz : 0.019935 + dyz : 0.038904 + dx2y2 : 0.021615 + dxy : 0.023107 + f0 : 0.001321 f : 0.009375 + f+1 : 0.000857 + f-1 : 0.002404 + f+2 : 0.001373 + f-2 : 0.001260 + f+3 : 0.001074 + f-3 : 0.001086 + 31 C s : 3.453278 s : 3.453278 + pz : 0.996340 p : 2.421590 + px : 0.816567 + py : 0.608683 + dz2 : 0.009074 d : 0.136173 + dxz : 0.021555 + dyz : 0.021401 + dx2y2 : 0.041963 + dxy : 0.042180 + f0 : 0.001254 f : 0.009295 + f+1 : 0.000896 + f-1 : 0.000707 + f+2 : 0.000916 + f-2 : 0.001166 + f+3 : 0.002011 + f-3 : 0.002344 + 32 C s : 3.316072 s : 3.316072 + pz : 0.996136 p : 2.930912 + px : 0.976967 + py : 0.957808 + dz2 : 0.024435 d : 0.088050 + dxz : 0.023030 + dyz : 0.021664 + dx2y2 : 0.007083 + dxy : 0.011838 + f0 : 0.001272 f : 0.006685 + f+1 : 0.001555 + f-1 : 0.001154 + f+2 : 0.000841 + f-2 : 0.000747 + f+3 : 0.000650 + f-3 : 0.000466 + 33 H s : 0.906456 s : 0.906456 + pz : 0.004720 p : 0.022109 + px : 0.007693 + py : 0.009696 + 34 C s : 3.158966 s : 3.158966 + pz : 0.752919 p : 2.473698 + px : 0.855548 + py : 0.865232 + dz2 : 0.029377 d : 0.139058 + dxz : 0.034399 + dyz : 0.033871 + dx2y2 : 0.024165 + dxy : 0.017246 + f0 : 0.001388 f : 0.009316 + f+1 : 0.001917 + f-1 : 0.001719 + f+2 : 0.001024 + f-2 : 0.001326 + f+3 : 0.000796 + f-3 : 0.001147 + 35 C s : 3.263666 s : 3.263666 + pz : 0.935386 p : 2.888532 + px : 0.983571 + py : 0.969576 + dz2 : 0.025051 d : 0.081139 + dxz : 0.009719 + dyz : 0.014793 + dx2y2 : 0.019914 + dxy : 0.011662 + f0 : 0.000886 f : 0.006750 + f+1 : 0.000898 + f-1 : 0.000979 + f+2 : 0.000862 + f-2 : 0.000974 + f+3 : 0.000967 + f-3 : 0.001185 + 36 H s : 0.870350 s : 0.870350 + pz : 0.012586 p : 0.022243 + px : 0.004482 + py : 0.005175 + 37 C s : 3.159192 s : 3.159192 + pz : 0.866770 p : 2.581429 + px : 0.867517 + py : 0.847142 + dz2 : 0.033322 d : 0.143006 + dxz : 0.035638 + dyz : 0.030597 + dx2y2 : 0.025155 + dxy : 0.018293 + f0 : 0.001925 f : 0.009460 + f+1 : 0.001593 + f-1 : 0.000839 + f+2 : 0.001173 + f-2 : 0.001830 + f+3 : 0.001469 + f-3 : 0.000632 + 38 C s : 3.295509 s : 3.295509 + pz : 0.799251 p : 2.623371 + px : 0.998945 + py : 0.825176 + dz2 : 0.033650 d : 0.141929 + dxz : 0.021884 + dyz : 0.045289 + dx2y2 : 0.017760 + dxy : 0.023345 + f0 : 0.001612 f : 0.008488 + f+1 : 0.001087 + f-1 : 0.001667 + f+2 : 0.001434 + f-2 : 0.000715 + f+3 : 0.001379 + f-3 : 0.000593 + 39 C s : 3.147561 s : 3.147561 + pz : 0.828584 p : 2.579822 + px : 0.877302 + py : 0.873936 + dz2 : 0.037532 d : 0.142670 + dxz : 0.030951 + dyz : 0.032450 + dx2y2 : 0.024735 + dxy : 0.017002 + f0 : 0.001587 f : 0.009325 + f+1 : 0.001681 + f-1 : 0.001674 + f+2 : 0.001113 + f-2 : 0.001254 + f+3 : 0.000861 + f-3 : 0.001156 + 40 C s : 3.292412 s : 3.292412 + pz : 1.091106 p : 3.058288 + px : 0.995933 + py : 0.971249 + dz2 : 0.007575 d : 0.047644 + dxz : 0.006085 + dyz : 0.011421 + dx2y2 : 0.014767 + dxy : 0.007795 + f0 : 0.000134 f : 0.003064 + f+1 : 0.000358 + f-1 : 0.000642 + f+2 : 0.000217 + f-2 : 0.000717 + f+3 : 0.000313 + f-3 : 0.000683 + 41 H s : 0.812741 s : 0.812741 + pz : 0.008154 p : 0.022019 + px : 0.004904 + py : 0.008961 + 42 H s : 0.867021 s : 0.867021 + pz : 0.005057 p : 0.021208 + px : 0.010579 + py : 0.005571 + 43 H s : 0.784200 s : 0.784200 + pz : 0.010633 p : 0.021944 + px : 0.005058 + py : 0.006253 + 44 C s : 3.273086 s : 3.273086 + pz : 0.946372 p : 2.463906 + px : 0.624733 + py : 0.892801 + dz2 : 0.016669 d : 0.144845 + dxz : 0.027822 + dyz : 0.018894 + dx2y2 : 0.042785 + dxy : 0.038674 + f0 : 0.000625 f : 0.008376 + f+1 : 0.000818 + f-1 : 0.001513 + f+2 : 0.001257 + f-2 : 0.000863 + f+3 : 0.001127 + f-3 : 0.002174 + 45 C s : 3.290547 s : 3.290547 + pz : 0.923799 p : 3.045597 + px : 1.080719 + py : 1.041079 + dz2 : 0.008827 d : 0.047545 + dxz : 0.015818 + dyz : 0.014929 + dx2y2 : 0.002672 + dxy : 0.005299 + f0 : 0.000897 f : 0.003085 + f+1 : 0.000694 + f-1 : 0.000762 + f+2 : 0.000118 + f-2 : 0.000115 + f+3 : 0.000341 + f-3 : 0.000157 + 46 H s : 0.862167 s : 0.862167 + pz : 0.004815 p : 0.021240 + px : 0.007259 + py : 0.009166 + 47 H s : 0.839001 s : 0.839001 + pz : 0.005444 p : 0.021251 + px : 0.010689 + py : 0.005117 + 48 H s : 0.835293 s : 0.835293 + pz : 0.007407 p : 0.021972 + px : 0.005215 + py : 0.009351 + 49 C s : 3.201676 s : 3.201676 + pz : 0.871354 p : 2.455457 + px : 0.737508 + py : 0.846595 + dz2 : 0.006336 d : 0.141432 + dxz : 0.022399 + dyz : 0.027137 + dx2y2 : 0.040061 + dxy : 0.045498 + f0 : 0.001373 f : 0.009431 + f+1 : 0.000567 + f-1 : 0.000754 + f+2 : 0.001056 + f-2 : 0.001120 + f+3 : 0.003334 + f-3 : 0.001228 + 50 C s : 3.245600 s : 3.245600 + pz : 0.809774 p : 2.576951 + px : 0.889914 + py : 0.877263 + dz2 : 0.034184 d : 0.140679 + dxz : 0.032040 + dyz : 0.032594 + dx2y2 : 0.025312 + dxy : 0.016548 + f0 : 0.001422 f : 0.009397 + f+1 : 0.002060 + f-1 : 0.001714 + f+2 : 0.001154 + f-2 : 0.001069 + f+3 : 0.001085 + f-3 : 0.000893 + 51 C s : 3.230991 s : 3.230991 + pz : 0.938708 p : 2.829763 + px : 0.938126 + py : 0.952929 + dz2 : 0.011219 d : 0.085704 + dxz : 0.021707 + dyz : 0.010565 + dx2y2 : 0.017974 + dxy : 0.024240 + f0 : 0.000795 f : 0.006842 + f+1 : 0.000274 + f-1 : 0.001312 + f+2 : 0.001060 + f-2 : 0.001181 + f+3 : 0.001200 + f-3 : 0.001022 + 52 H s : 0.874430 s : 0.874430 + pz : 0.007254 p : 0.021967 + px : 0.008246 + py : 0.006466 + 53 C s : 3.195326 s : 3.195326 + pz : 0.923631 p : 2.818236 + px : 0.973323 + py : 0.921281 + dz2 : 0.027408 d : 0.084983 + dxz : 0.021852 + dyz : 0.020304 + dx2y2 : 0.010469 + dxy : 0.004950 + f0 : 0.001616 f : 0.006812 + f+1 : 0.001233 + f-1 : 0.001152 + f+2 : 0.000809 + f-2 : 0.000945 + f+3 : 0.000491 + f-3 : 0.000566 + 54 H s : 0.883945 s : 0.883945 + pz : 0.004198 p : 0.021923 + px : 0.005018 + py : 0.012708 + 55 C s : 3.244350 s : 3.244350 + pz : 1.018557 p : 2.916026 + px : 0.905012 + py : 0.992457 + dz2 : 0.006938 d : 0.087727 + dxz : 0.007648 + dyz : 0.018464 + dx2y2 : 0.024680 + dxy : 0.029998 + f0 : 0.001149 f : 0.006888 + f+1 : 0.000587 + f-1 : 0.000739 + f+2 : 0.000737 + f-2 : 0.000614 + f+3 : 0.002095 + f-3 : 0.000968 + 56 H s : 0.900170 s : 0.900170 + pz : 0.005150 p : 0.021899 + px : 0.011260 + py : 0.005489 + 57 C s : 3.222863 s : 3.222863 + pz : 0.926037 p : 2.823058 + px : 0.974787 + py : 0.922234 + dz2 : 0.015150 d : 0.084092 + dxz : 0.013598 + dyz : 0.027674 + dx2y2 : 0.011902 + dxy : 0.015768 + f0 : 0.001433 f : 0.006807 + f+1 : 0.000937 + f-1 : 0.000650 + f+2 : 0.000995 + f-2 : 0.000891 + f+3 : 0.000830 + f-3 : 0.001071 + 58 H s : 0.887153 s : 0.887153 + pz : 0.009602 p : 0.021924 + px : 0.006372 + py : 0.005950 + 59 C s : 3.436260 s : 3.436260 + pz : 0.863305 p : 2.423865 + px : 0.810862 + py : 0.749697 + dz2 : 0.018090 d : 0.140945 + dxz : 0.029422 + dyz : 0.017737 + dx2y2 : 0.035739 + dxy : 0.039958 + f0 : 0.000948 f : 0.009593 + f+1 : 0.000750 + f-1 : 0.001448 + f+2 : 0.001708 + f-2 : 0.000979 + f+3 : 0.001239 + f-3 : 0.002521 + 60 C s : 3.131279 s : 3.131279 + pz : 0.811210 p : 2.506396 + px : 0.906806 + py : 0.788380 + dz2 : 0.026935 d : 0.138410 + dxz : 0.028559 + dyz : 0.043913 + dx2y2 : 0.017006 + dxy : 0.021998 + f0 : 0.000838 f : 0.009307 + f+1 : 0.001534 + f-1 : 0.003021 + f+2 : 0.000907 + f-2 : 0.001018 + f+3 : 0.000904 + f-3 : 0.001086 + 61 C s : 3.107827 s : 3.107827 + pz : 0.856011 p : 2.529124 + px : 0.764519 + py : 0.908594 + dz2 : 0.030536 d : 0.142556 + dxz : 0.043936 + dyz : 0.023914 + dx2y2 : 0.021670 + dxy : 0.022500 + f0 : 0.001162 f : 0.009559 + f+1 : 0.002965 + f-1 : 0.001036 + f+2 : 0.000987 + f-2 : 0.001263 + f+3 : 0.001034 + f-3 : 0.001112 + 62 C s : 3.296916 s : 3.296916 + pz : 1.075167 p : 3.100812 + px : 1.003908 + py : 1.021737 + dz2 : 0.003778 d : 0.049707 + dxz : 0.006364 + dyz : 0.016374 + dx2y2 : 0.017715 + dxy : 0.005476 + f0 : 0.000297 f : 0.003120 + f+1 : -0.000007 + f-1 : 0.000906 + f+2 : -0.000049 + f-2 : 0.000484 + f+3 : 0.000522 + f-3 : 0.000968 + 63 H s : 0.868884 s : 0.868884 + pz : 0.009113 p : 0.021046 + px : 0.004616 + py : 0.007317 + 64 H s : 0.830157 s : 0.830157 + pz : 0.004744 p : 0.022279 + px : 0.011801 + py : 0.005734 + 65 H s : 0.813850 s : 0.813850 + pz : 0.009683 p : 0.021639 + px : 0.004668 + py : 0.007288 + 66 C s : 3.323111 s : 3.323111 + pz : 0.984150 p : 2.899531 + px : 0.881825 + py : 1.033557 + dz2 : 0.027947 d : 0.084533 + dxz : 0.017934 + dyz : 0.017094 + dx2y2 : 0.007350 + dxy : 0.014208 + f0 : 0.001658 f : 0.006907 + f+1 : 0.001218 + f-1 : 0.000749 + f+2 : 0.000887 + f-2 : 0.001333 + f+3 : 0.000395 + f-3 : 0.000667 + 67 H s : 0.906709 s : 0.906709 + pz : 0.004083 p : 0.021798 + px : 0.010540 + py : 0.007176 + 68 C s : 3.364682 s : 3.364682 + pz : 0.879936 p : 2.417193 + px : 0.805678 + py : 0.731580 + dz2 : 0.015876 d : 0.142768 + dxz : 0.026244 + dyz : 0.019813 + dx2y2 : 0.039015 + dxy : 0.041819 + f0 : 0.000986 f : 0.009618 + f+1 : 0.000674 + f-1 : 0.001384 + f+2 : 0.001531 + f-2 : 0.000921 + f+3 : 0.001226 + f-3 : 0.002895 + 69 C s : 3.261790 s : 3.261790 + pz : 0.837438 p : 2.591431 + px : 0.905889 + py : 0.848104 + dz2 : 0.032665 d : 0.142063 + dxz : 0.021731 + dyz : 0.039754 + dx2y2 : 0.021979 + dxy : 0.025935 + f0 : 0.001349 f : 0.009474 + f+1 : 0.000804 + f-1 : 0.002597 + f+2 : 0.001149 + f-2 : 0.001322 + f+3 : 0.001275 + f-3 : 0.000978 + 70 C s : 3.257944 s : 3.257944 + pz : 0.773560 p : 2.496615 + px : 0.920227 + py : 0.802827 + dz2 : 0.029889 d : 0.144505 + dxz : 0.023460 + dyz : 0.044326 + dx2y2 : 0.026452 + dxy : 0.020377 + f0 : 0.001395 f : 0.009483 + f+1 : 0.000897 + f-1 : 0.002376 + f+2 : 0.001004 + f-2 : 0.001514 + f+3 : 0.000953 + f-3 : 0.001343 + 71 C s : 3.105136 s : 3.105136 + pz : 0.856601 p : 2.600981 + px : 0.840201 + py : 0.904179 + dz2 : 0.030708 d : 0.143446 + dxz : 0.040989 + dyz : 0.025637 + dx2y2 : 0.024658 + dxy : 0.021454 + f0 : 0.002132 f : 0.009490 + f+1 : 0.001465 + f-1 : 0.000820 + f+2 : 0.001123 + f-2 : 0.001865 + f+3 : 0.001180 + f-3 : 0.000906 + 72 C s : 3.138082 s : 3.138082 + pz : 0.892207 p : 2.562175 + px : 0.807945 + py : 0.862023 + dz2 : 0.008561 d : 0.143195 + dxz : 0.023753 + dyz : 0.024626 + dx2y2 : 0.038669 + dxy : 0.047587 + f0 : 0.001310 f : 0.009504 + f+1 : 0.000698 + f-1 : 0.000795 + f+2 : 0.001003 + f-2 : 0.001154 + f+3 : 0.003239 + f-3 : 0.001306 + 73 C s : 3.236149 s : 3.236149 + pz : 0.949418 p : 2.822151 + px : 0.929920 + py : 0.942813 + dz2 : 0.020988 d : 0.084090 + dxz : 0.011098 + dyz : 0.013240 + dx2y2 : 0.020893 + dxy : 0.017871 + f0 : 0.000364 f : 0.006810 + f+1 : 0.001029 + f-1 : 0.001422 + f+2 : 0.001150 + f-2 : 0.000980 + f+3 : 0.000977 + f-3 : 0.000888 + 74 H s : 0.884507 s : 0.884507 + pz : 0.004489 p : 0.021874 + px : 0.012188 + py : 0.005197 + 75 C s : 3.316714 s : 3.316714 + pz : 0.894026 p : 2.918658 + px : 1.038430 + py : 0.986202 + dz2 : 0.027622 d : 0.084392 + dxz : 0.006694 + dyz : 0.015548 + dx2y2 : 0.016794 + dxy : 0.017733 + f0 : 0.000710 f : 0.006666 + f+1 : 0.000374 + f-1 : 0.001719 + f+2 : 0.000855 + f-2 : 0.000873 + f+3 : 0.000831 + f-3 : 0.001304 + 76 H s : 0.882293 s : 0.882293 + pz : 0.012990 p : 0.022009 + px : 0.004996 + py : 0.004022 + 77 C s : 3.313273 s : 3.313273 + pz : 1.025555 p : 2.887246 + px : 0.902596 + py : 0.959096 + dz2 : 0.005588 d : 0.083028 + dxz : 0.010350 + dyz : 0.015870 + dx2y2 : 0.018314 + dxy : 0.032905 + f0 : 0.001229 f : 0.006882 + f+1 : 0.000460 + f-1 : 0.000778 + f+2 : 0.000863 + f-2 : 0.000519 + f+3 : 0.002099 + f-3 : 0.000933 + 78 H s : 0.911699 s : 0.911699 + pz : 0.005340 p : 0.021821 + px : 0.010122 + py : 0.006358 + 79 C s : 3.422930 s : 3.422930 + pz : 0.871036 p : 2.317731 + px : 0.839654 + py : 0.607041 + dz2 : 0.031428 d : 0.133911 + dxz : 0.023004 + dyz : 0.034166 + dx2y2 : 0.021444 + dxy : 0.023868 + f0 : 0.001525 f : 0.009369 + f+1 : 0.000862 + f-1 : 0.002106 + f+2 : 0.001042 + f-2 : 0.001685 + f+3 : 0.001056 + f-3 : 0.001093 + 80 C s : 3.115309 s : 3.115309 + pz : 0.821789 p : 2.491088 + px : 0.835312 + py : 0.833986 + dz2 : 0.032551 d : 0.137586 + dxz : 0.037949 + dyz : 0.024741 + dx2y2 : 0.021366 + dxy : 0.020979 + f0 : 0.001970 f : 0.009522 + f+1 : 0.001419 + f-1 : 0.001066 + f+2 : 0.000989 + f-2 : 0.001960 + f+3 : 0.001485 + f-3 : 0.000633 + 81 C s : 3.272870 s : 3.272870 + pz : 0.956809 p : 2.929298 + px : 0.998005 + py : 0.974484 + dz2 : 0.018295 d : 0.087061 + dxz : 0.019482 + dyz : 0.030541 + dx2y2 : 0.009690 + dxy : 0.009052 + f0 : 0.000806 f : 0.006770 + f+1 : 0.001408 + f-1 : 0.002028 + f+2 : 0.000592 + f-2 : 0.000510 + f+3 : 0.000556 + f-3 : 0.000870 + 82 H s : 0.898540 s : 0.898540 + pz : 0.006203 p : 0.022079 + px : 0.005692 + py : 0.010184 + 83 C s : 3.227741 s : 3.227741 + pz : 0.962131 p : 2.832259 + px : 0.936522 + py : 0.933607 + dz2 : 0.011105 d : 0.085362 + dxz : 0.021344 + dyz : 0.011196 + dx2y2 : 0.022394 + dxy : 0.019323 + f0 : 0.000734 f : 0.006854 + f+1 : 0.000882 + f-1 : 0.000763 + f+2 : 0.001454 + f-2 : 0.000783 + f+3 : 0.001381 + f-3 : 0.000857 + 84 H s : 0.878285 s : 0.878285 + pz : 0.007878 p : 0.021969 + px : 0.004399 + py : 0.009692 + 85 C s : 3.436554 s : 3.436554 + pz : 0.749948 p : 2.361849 + px : 0.922049 + py : 0.689852 + dz2 : 0.032898 d : 0.135581 + dxz : 0.024650 + dyz : 0.038966 + dx2y2 : 0.019332 + dxy : 0.019735 + f0 : 0.001016 f : 0.009244 + f+1 : 0.001490 + f-1 : 0.002782 + f+2 : 0.000883 + f-2 : 0.001002 + f+3 : 0.000890 + f-3 : 0.001181 + 86 C s : 3.269596 s : 3.269596 + pz : 0.966212 p : 2.979751 + px : 0.992026 + py : 1.021513 + dz2 : 0.016431 d : 0.092030 + dxz : 0.014564 + dyz : 0.033392 + dx2y2 : 0.017212 + dxy : 0.010430 + f0 : 0.001211 f : 0.006995 + f+1 : 0.000696 + f-1 : 0.001363 + f+2 : 0.001082 + f-2 : 0.000928 + f+3 : 0.000477 + f-3 : 0.001239 + 87 H s : 0.823155 s : 0.823155 + pz : 0.007959 p : 0.022360 + px : 0.004800 + py : 0.009601 + 88 C s : 3.310775 s : 3.310775 + pz : 0.897104 p : 2.887100 + px : 1.007841 + py : 0.982155 + dz2 : 0.019817 d : 0.082815 + dxz : 0.011494 + dyz : 0.016647 + dx2y2 : 0.017381 + dxy : 0.017477 + f0 : 0.000646 f : 0.006864 + f+1 : 0.000579 + f-1 : 0.001439 + f+2 : 0.000782 + f-2 : 0.001209 + f+3 : 0.000863 + f-3 : 0.001345 + 89 H s : 0.914683 s : 0.914683 + pz : 0.011628 p : 0.021961 + px : 0.006328 + py : 0.004005 + 90 C s : 3.112808 s : 3.112808 + pz : 0.812247 p : 2.578201 + px : 0.895855 + py : 0.870099 + dz2 : 0.038187 d : 0.141254 + dxz : 0.021127 + dyz : 0.034944 + dx2y2 : 0.018850 + dxy : 0.028145 + f0 : 0.001367 f : 0.009491 + f+1 : 0.000754 + f-1 : 0.002696 + f+2 : 0.001117 + f-2 : 0.001387 + f+3 : 0.001244 + f-3 : 0.000926 + 91 C s : 3.247384 s : 3.247384 + pz : 0.881241 p : 2.508797 + px : 0.762256 + py : 0.865300 + dz2 : 0.030501 d : 0.143037 + dxz : 0.042942 + dyz : 0.029392 + dx2y2 : 0.021309 + dxy : 0.018894 + f0 : 0.001084 f : 0.009434 + f+1 : 0.002906 + f-1 : 0.001161 + f+2 : 0.001106 + f-2 : 0.001067 + f+3 : 0.001250 + f-3 : 0.000861 + 92 C s : 3.144742 s : 3.144742 + pz : 0.881957 p : 2.516510 + px : 0.805646 + py : 0.828908 + dz2 : 0.012765 d : 0.143099 + dxz : 0.023068 + dyz : 0.023855 + dx2y2 : 0.036455 + dxy : 0.046957 + f0 : 0.001082 f : 0.009474 + f+1 : 0.000891 + f-1 : 0.000902 + f+2 : 0.000901 + f-2 : 0.001428 + f+3 : 0.001883 + f-3 : 0.002387 + 93 C s : 3.163276 s : 3.163276 + pz : 0.796376 p : 2.562258 + px : 0.919842 + py : 0.846040 + dz2 : 0.039235 d : 0.141294 + dxz : 0.024172 + dyz : 0.035759 + dx2y2 : 0.022638 + dxy : 0.019490 + f0 : 0.000876 f : 0.009244 + f+1 : 0.001530 + f-1 : 0.003069 + f+2 : 0.000909 + f-2 : 0.000857 + f+3 : 0.000758 + f-3 : 0.001244 + 94 C s : 3.331267 s : 3.331267 + pz : 0.933632 p : 2.911140 + px : 0.965545 + py : 1.011962 + dz2 : 0.015028 d : 0.086758 + dxz : 0.031845 + dyz : 0.012366 + dx2y2 : 0.017020 + dxy : 0.010499 + f0 : 0.001381 f : 0.006894 + f+1 : 0.001063 + f-1 : 0.000604 + f+2 : 0.000877 + f-2 : 0.001129 + f+3 : 0.001361 + f-3 : 0.000479 + 95 H s : 0.902304 s : 0.902304 + pz : 0.008843 p : 0.021759 + px : 0.008176 + py : 0.004741 + 96 C s : 3.183047 s : 3.183047 + pz : 0.814750 p : 2.421188 + px : 0.867016 + py : 0.739422 + dz2 : 0.030087 d : 0.142273 + dxz : 0.020597 + dyz : 0.043359 + dx2y2 : 0.024786 + dxy : 0.023445 + f0 : 0.001516 f : 0.009528 + f+1 : 0.000688 + f-1 : 0.002336 + f+2 : 0.001018 + f-2 : 0.001780 + f+3 : 0.001074 + f-3 : 0.001115 + 97 C s : 3.280186 s : 3.280186 + pz : 0.936412 p : 3.081962 + px : 1.050581 + py : 1.094970 + dz2 : 0.010520 d : 0.048842 + dxz : 0.009404 + dyz : 0.018535 + dx2y2 : 0.008614 + dxy : 0.001770 + f0 : 0.000886 f : 0.003087 + f+1 : 0.000565 + f-1 : 0.000486 + f+2 : 0.000432 + f-2 : 0.000308 + f+3 : 0.000390 + f-3 : 0.000020 + 98 H s : 0.832971 s : 0.832971 + pz : 0.006468 p : 0.021470 + px : 0.005361 + py : 0.009640 + 99 H s : 0.865802 s : 0.865802 + pz : 0.007581 p : 0.022948 + px : 0.005640 + py : 0.009727 +100 H s : 0.867069 s : 0.867069 + pz : 0.004585 p : 0.021080 + px : 0.011770 + py : 0.004725 +101 C s : 3.232949 s : 3.232949 + pz : 1.022512 p : 2.896104 + px : 0.910515 + py : 0.963077 + dz2 : 0.006463 d : 0.086045 + dxz : 0.008393 + dyz : 0.017840 + dx2y2 : 0.032103 + dxy : 0.021245 + f0 : 0.001086 f : 0.006879 + f+1 : 0.000440 + f-1 : 0.000902 + f+2 : 0.000480 + f-2 : 0.000992 + f+3 : 0.001497 + f-3 : 0.001481 +102 H s : 0.804487 s : 0.804487 + pz : 0.005415 p : 0.022995 + px : 0.013297 + py : 0.004283 +103 C s : 3.357031 s : 3.357031 + pz : 1.058020 p : 3.118664 + px : 1.000763 + py : 1.059882 + dz2 : 0.003693 d : 0.048596 + dxz : 0.011781 + dyz : 0.010247 + dx2y2 : 0.013209 + dxy : 0.009666 + f0 : 0.000284 f : 0.003043 + f+1 : 0.000054 + f-1 : 0.000689 + f+2 : 0.000057 + f-2 : 0.000511 + f+3 : 0.000816 + f-3 : 0.000631 +104 H s : 0.828038 s : 0.828038 + pz : 0.009337 p : 0.022658 + px : 0.004710 + py : 0.008610 +105 H s : 0.878164 s : 0.878164 + pz : 0.009437 p : 0.021184 + px : 0.005062 + py : 0.006685 +106 H s : 0.831816 s : 0.831816 + pz : 0.005097 p : 0.021682 + px : 0.009807 + py : 0.006779 +107 C s : 3.307553 s : 3.307553 + pz : 1.032830 p : 3.076380 + px : 1.016990 + py : 1.026560 + dz2 : 0.011605 d : 0.048191 + dxz : 0.009387 + dyz : 0.009455 + dx2y2 : 0.008593 + dxy : 0.009150 + f0 : 0.000315 f : 0.003096 + f+1 : 0.000586 + f-1 : 0.000162 + f+2 : 0.000465 + f-2 : 0.001151 + f+3 : 0.000261 + f-3 : 0.000157 +108 H s : 0.837247 s : 0.837247 + pz : 0.005940 p : 0.021175 + px : 0.008133 + py : 0.007102 +109 H s : 0.841845 s : 0.841845 + pz : 0.008959 p : 0.021023 + px : 0.006444 + py : 0.005620 +110 H s : 0.860126 s : 0.860126 + pz : 0.005507 p : 0.021353 + px : 0.006624 + py : 0.009222 +111 C s : 3.090485 s : 3.090485 + pz : 0.824934 p : 2.549457 + px : 0.895366 + py : 0.829157 + dz2 : 0.034848 d : 0.142666 + dxz : 0.028035 + dyz : 0.041550 + dx2y2 : 0.019142 + dxy : 0.019091 + f0 : 0.001105 f : 0.009375 + f+1 : 0.001319 + f-1 : 0.002952 + f+2 : 0.000946 + f-2 : 0.000943 + f+3 : 0.000816 + f-3 : 0.001293 +112 C s : 3.269321 s : 3.269321 + pz : 1.074947 p : 3.043967 + px : 0.923324 + py : 1.045696 + dz2 : 0.003987 d : 0.048999 + dxz : 0.013919 + dyz : 0.008321 + dx2y2 : 0.011033 + dxy : 0.011739 + f0 : 0.000607 f : 0.003116 + f+1 : 0.000045 + f-1 : 0.000473 + f+2 : 0.000227 + f-2 : 0.000244 + f+3 : 0.000900 + f-3 : 0.000619 +113 H s : 0.852206 s : 0.852206 + pz : 0.007143 p : 0.021115 + px : 0.004611 + py : 0.009361 +114 H s : 0.844997 s : 0.844997 + pz : 0.011188 p : 0.021429 + px : 0.004764 + py : 0.005477 +115 H s : 0.868650 s : 0.868650 + pz : 0.004987 p : 0.021193 + px : 0.008924 + py : 0.007281 +116 C s : 3.277848 s : 3.277848 + pz : 1.066182 p : 3.068183 + px : 1.070661 + py : 0.931341 + dz2 : 0.006136 d : 0.050022 + dxz : 0.002268 + dyz : 0.019112 + dx2y2 : 0.005400 + dxy : 0.017105 + f0 : 0.000497 f : 0.003123 + f+1 : 0.000349 + f-1 : 0.000355 + f+2 : 0.000362 + f-2 : 0.000103 + f+3 : 0.000863 + f-3 : 0.000594 +117 H s : 0.849042 s : 0.849042 + pz : 0.010790 p : 0.021005 + px : 0.005237 + py : 0.004977 +118 H s : 0.852898 s : 0.852898 + pz : 0.007262 p : 0.020900 + px : 0.006714 + py : 0.006923 +119 H s : 0.861464 s : 0.861464 + pz : 0.004661 p : 0.021227 + px : 0.010994 + py : 0.005572 +120 C s : 3.302811 s : 3.302811 + pz : 0.907786 p : 3.070393 + px : 1.052301 + py : 1.110306 + dz2 : 0.011918 d : 0.048080 + dxz : 0.010540 + dyz : 0.015725 + dx2y2 : 0.007435 + dxy : 0.002463 + f0 : 0.000795 f : 0.003058 + f+1 : 0.000647 + f-1 : 0.000616 + f+2 : 0.000261 + f-2 : 0.000272 + f+3 : 0.000193 + f-3 : 0.000275 +121 H s : 0.870006 s : 0.870006 + pz : 0.004598 p : 0.021088 + px : 0.011418 + py : 0.005073 +122 H s : 0.831137 s : 0.831137 + pz : 0.008127 p : 0.021736 + px : 0.006169 + py : 0.007440 +123 H s : 0.801363 s : 0.801363 + pz : 0.005655 p : 0.021903 + px : 0.004625 + py : 0.011623 +124 C s : 3.185890 s : 3.185890 + pz : 0.844233 p : 2.495540 + px : 0.884061 + py : 0.767246 + dz2 : 0.028737 d : 0.137552 + dxz : 0.023735 + dyz : 0.042726 + dx2y2 : 0.019877 + dxy : 0.022478 + f0 : 0.001343 f : 0.009491 + f+1 : 0.000789 + f-1 : 0.002619 + f+2 : 0.001291 + f-2 : 0.001328 + f+3 : 0.001031 + f-3 : 0.001090 +125 C s : 3.200375 s : 3.200375 + pz : 0.973201 p : 2.937781 + px : 0.991682 + py : 0.972898 + dz2 : 0.022940 d : 0.086852 + dxz : 0.016072 + dyz : 0.025121 + dx2y2 : 0.011423 + dxy : 0.011296 + f0 : 0.001243 f : 0.006895 + f+1 : 0.000721 + f-1 : 0.001762 + f+2 : 0.000912 + f-2 : 0.000980 + f+3 : 0.000765 + f-3 : 0.000511 +126 H s : 0.861695 s : 0.861695 + pz : 0.005178 p : 0.022120 + px : 0.005567 + py : 0.011375 +127 C s : 3.174855 s : 3.174855 + pz : 0.925642 p : 2.504998 + px : 0.799256 + py : 0.780100 + dz2 : 0.009366 d : 0.138001 + dxz : 0.025123 + dyz : 0.023295 + dx2y2 : 0.042762 + dxy : 0.037455 + f0 : 0.001396 f : 0.009538 + f+1 : 0.000513 + f-1 : 0.000870 + f+2 : 0.000997 + f-2 : 0.001215 + f+3 : 0.003351 + f-3 : 0.001196 +128 C s : 3.224561 s : 3.224561 + pz : 0.913095 p : 2.833322 + px : 0.988743 + py : 0.931484 + dz2 : 0.020080 d : 0.085136 + dxz : 0.006185 + dyz : 0.024579 + dx2y2 : 0.012872 + dxy : 0.021420 + f0 : 0.001160 f : 0.006806 + f+1 : 0.000435 + f-1 : 0.001207 + f+2 : 0.001067 + f-2 : 0.000786 + f+3 : 0.001523 + f-3 : 0.000628 +129 H s : 0.882758 s : 0.882758 + pz : 0.011942 p : 0.021892 + px : 0.005105 + py : 0.004845 +130 C s : 3.186973 s : 3.186973 + pz : 0.843362 p : 2.424935 + px : 0.789837 + py : 0.791737 + dz2 : 0.008884 d : 0.140473 + dxz : 0.025018 + dyz : 0.025424 + dx2y2 : 0.044446 + dxy : 0.036700 + f0 : 0.001142 f : 0.009565 + f+1 : 0.000875 + f-1 : 0.000822 + f+2 : 0.001010 + f-2 : 0.001425 + f+3 : 0.002027 + f-3 : 0.002264 +131 C s : 3.380254 s : 3.380254 + pz : 1.022892 p : 2.877897 + px : 0.941558 + py : 0.913447 + dz2 : 0.011284 d : 0.085318 + dxz : 0.012242 + dyz : 0.011916 + dx2y2 : 0.015529 + dxy : 0.034346 + f0 : 0.000774 f : 0.006935 + f+1 : 0.000928 + f-1 : 0.000967 + f+2 : 0.000918 + f-2 : 0.000522 + f+3 : 0.001368 + f-3 : 0.001458 +132 H s : 0.923257 s : 0.923257 + pz : 0.005002 p : 0.021917 + px : 0.008422 + py : 0.008492 +133 C s : 3.242602 s : 3.242602 + pz : 0.928039 p : 2.827384 + px : 0.977816 + py : 0.921529 + dz2 : 0.014309 d : 0.084549 + dxz : 0.012271 + dyz : 0.034378 + dx2y2 : 0.008477 + dxy : 0.015113 + f0 : 0.001213 f : 0.006798 + f+1 : 0.001127 + f-1 : 0.001225 + f+2 : 0.001157 + f-2 : 0.000185 + f+3 : 0.001376 + f-3 : 0.000516 +134 H s : 0.888653 s : 0.888653 + pz : 0.008996 p : 0.021875 + px : 0.005064 + py : 0.007815 +135 C s : 3.109864 s : 3.109864 + pz : 0.786974 p : 2.555959 + px : 0.907980 + py : 0.861005 + dz2 : 0.035360 d : 0.144411 + dxz : 0.022454 + dyz : 0.038156 + dx2y2 : 0.025354 + dxy : 0.023087 + f0 : 0.001584 f : 0.009551 + f+1 : 0.000734 + f-1 : 0.002217 + f+2 : 0.001226 + f-2 : 0.001580 + f+3 : 0.000796 + f-3 : 0.001414 +136 C s : 3.320976 s : 3.320976 + pz : 1.046762 p : 3.058365 + px : 1.047814 + py : 0.963789 + dz2 : 0.007060 d : 0.048056 + dxz : 0.011130 + dyz : 0.009135 + dx2y2 : 0.008831 + dxy : 0.011901 + f0 : 0.000028 f : 0.003092 + f+1 : 0.000140 + f-1 : 0.000661 + f+2 : 0.000660 + f-2 : 0.001034 + f+3 : 0.000110 + f-3 : 0.000458 +137 H s : 0.844740 s : 0.844740 + pz : 0.008319 p : 0.021052 + px : 0.007947 + py : 0.004785 +138 H s : 0.838116 s : 0.838116 + pz : 0.006350 p : 0.021139 + px : 0.008456 + py : 0.006333 +139 H s : 0.852963 s : 0.852963 + pz : 0.006959 p : 0.021357 + px : 0.006031 + py : 0.008368 +140 C s : 3.243098 s : 3.243098 + pz : 1.069754 p : 3.044050 + px : 0.957435 + py : 1.016861 + dz2 : 0.002639 d : 0.048049 + dxz : 0.015398 + dyz : 0.006713 + dx2y2 : 0.014826 + dxy : 0.008473 + f0 : 0.000372 f : 0.003059 + f+1 : 0.000525 + f-1 : 0.000099 + f+2 : 0.000205 + f-2 : 0.000704 + f+3 : 0.000728 + f-3 : 0.000426 +141 H s : 0.862673 s : 0.862673 + pz : 0.006980 p : 0.021043 + px : 0.007722 + py : 0.006341 +142 H s : 0.856239 s : 0.856239 + pz : 0.009963 p : 0.021233 + px : 0.006319 + py : 0.004951 +143 H s : 0.845226 s : 0.845226 + pz : 0.006445 p : 0.022184 + px : 0.004872 + py : 0.010867 +144 C s : 3.349116 s : 3.349116 + pz : 0.896649 p : 2.870490 + px : 0.985823 + py : 0.988018 + dz2 : 0.022428 d : 0.085392 + dxz : 0.008615 + dyz : 0.017731 + dx2y2 : 0.015256 + dxy : 0.021361 + f0 : 0.000599 f : 0.006929 + f+1 : 0.000434 + f-1 : 0.001664 + f+2 : 0.000954 + f-2 : 0.001038 + f+3 : 0.001229 + f-3 : 0.001013 +145 H s : 0.918382 s : 0.918382 + pz : 0.011930 p : 0.021877 + px : 0.006033 + py : 0.003914 +146 C s : 3.338115 s : 3.338115 + pz : 1.076273 p : 3.098850 + px : 0.974197 + py : 1.048380 + dz2 : 0.008694 d : 0.048916 + dxz : 0.009134 + dyz : 0.009396 + dx2y2 : 0.011642 + dxy : 0.010049 + f0 : 0.000063 f : 0.003046 + f+1 : 0.000686 + f-1 : 0.000145 + f+2 : 0.001281 + f-2 : 0.000336 + f+3 : 0.000126 + f-3 : 0.000410 +147 H s : 0.818238 s : 0.818238 + pz : 0.009205 p : 0.022140 + px : 0.004957 + py : 0.007978 +148 H s : 0.807828 s : 0.807828 + pz : 0.007371 p : 0.022578 + px : 0.010567 + py : 0.004640 +149 H s : 0.880662 s : 0.880662 + pz : 0.005948 p : 0.021244 + px : 0.004640 + py : 0.010656 +150 C s : 3.274817 s : 3.274817 + pz : 0.993648 p : 3.059941 + px : 0.982955 + py : 1.083338 + dz2 : 0.011761 d : 0.049845 + dxz : 0.006001 + dyz : 0.015364 + dx2y2 : 0.008549 + dxy : 0.008170 + f0 : 0.000506 f : 0.003114 + f+1 : 0.000461 + f-1 : 0.000101 + f+2 : 0.001021 + f-2 : 0.000749 + f+3 : 0.000066 + f-3 : 0.000211 +151 H s : 0.835065 s : 0.835065 + pz : 0.006724 p : 0.021626 + px : 0.004803 + py : 0.010099 +152 H s : 0.846227 s : 0.846227 + pz : 0.005215 p : 0.021123 + px : 0.010766 + py : 0.005142 +153 H s : 0.861481 s : 0.861481 + pz : 0.008141 p : 0.021128 + px : 0.005084 + py : 0.007902 +154 C s : 3.253988 s : 3.253988 + pz : 0.996603 p : 3.053606 + px : 1.069486 + py : 0.987517 + dz2 : 0.014766 d : 0.049345 + dxz : 0.008007 + dyz : 0.005077 + dx2y2 : 0.007713 + dxy : 0.013783 + f0 : 0.000300 f : 0.003100 + f+1 : 0.000228 + f-1 : 0.000813 + f+2 : 0.000405 + f-2 : 0.000615 + f+3 : 0.000440 + f-3 : 0.000300 +155 H s : 0.853244 s : 0.853244 + pz : 0.004762 p : 0.021032 + px : 0.010814 + py : 0.005456 +156 H s : 0.865316 s : 0.865316 + pz : 0.010658 p : 0.021211 + px : 0.005768 + py : 0.004786 +157 H s : 0.849575 s : 0.849575 + pz : 0.005879 p : 0.021913 + px : 0.006601 + py : 0.009433 +158 C s : 3.273729 s : 3.273729 + pz : 1.046709 p : 3.047422 + px : 0.936305 + py : 1.064408 + dz2 : 0.009510 d : 0.048568 + dxz : 0.011552 + dyz : 0.004987 + dx2y2 : 0.012587 + dxy : 0.009932 + f0 : 0.000209 f : 0.003081 + f+1 : 0.000654 + f-1 : 0.000354 + f+2 : 0.000656 + f-2 : 0.000233 + f+3 : 0.000360 + f-3 : 0.000615 +159 H s : 0.842207 s : 0.842207 + pz : 0.004805 p : 0.022199 + px : 0.004786 + py : 0.012607 +160 H s : 0.853251 s : 0.853251 + pz : 0.010468 p : 0.021050 + px : 0.004791 + py : 0.005791 +161 H s : 0.867182 s : 0.867182 + pz : 0.006834 p : 0.021149 + px : 0.009439 + py : 0.004876 +162 C s : 3.270303 s : 3.270303 + pz : 1.014822 p : 3.058357 + px : 1.060586 + py : 0.982949 + dz2 : 0.014379 d : 0.047173 + dxz : 0.003998 + dyz : 0.006245 + dx2y2 : 0.012283 + dxy : 0.010268 + f0 : 0.000539 f : 0.003055 + f+1 : 0.000244 + f-1 : 0.000695 + f+2 : 0.000303 + f-2 : 0.000224 + f+3 : 0.000713 + f-3 : 0.000337 +163 H s : 0.822463 s : 0.822463 + pz : 0.005265 p : 0.022290 + px : 0.006470 + py : 0.010555 +164 H s : 0.848438 s : 0.848438 + pz : 0.004594 p : 0.021288 + px : 0.011790 + py : 0.004904 +165 H s : 0.866164 s : 0.866164 + pz : 0.011994 p : 0.021504 + px : 0.004900 + py : 0.004611 +166 C s : 3.212304 s : 3.212304 + pz : 0.989540 p : 2.925191 + px : 0.895709 + py : 1.039941 + dz2 : 0.019562 d : 0.085449 + dxz : 0.027911 + dyz : 0.017771 + dx2y2 : 0.008432 + dxy : 0.011772 + f0 : 0.001019 f : 0.006922 + f+1 : 0.002015 + f-1 : 0.000999 + f+2 : 0.000675 + f-2 : 0.000840 + f+3 : 0.000523 + f-3 : 0.000851 +167 H s : 0.858412 s : 0.858412 + pz : 0.005519 p : 0.022532 + px : 0.011001 + py : 0.006012 +168 C s : 3.272848 s : 3.272848 + pz : 0.895206 p : 3.041276 + px : 1.084097 + py : 1.061974 + dz2 : 0.005984 d : 0.047890 + dxz : 0.018522 + dyz : 0.017214 + dx2y2 : 0.003546 + dxy : 0.002624 + f0 : 0.000989 f : 0.003108 + f+1 : 0.000797 + f-1 : 0.000868 + f+2 : -0.000062 + f-2 : -0.000036 + f+3 : 0.000341 + f-3 : 0.000211 +169 H s : 0.858270 s : 0.858270 + pz : 0.005802 p : 0.021233 + px : 0.005110 + py : 0.010321 +170 H s : 0.839603 s : 0.839603 + pz : 0.005398 p : 0.021271 + px : 0.010867 + py : 0.005006 +171 H s : 0.837891 s : 0.837891 + pz : 0.005884 p : 0.021780 + px : 0.007415 + py : 0.008481 +172 C s : 3.345179 s : 3.345179 + pz : 0.958958 p : 2.909230 + px : 0.918365 + py : 1.031907 + dz2 : 0.016458 d : 0.086232 + dxz : 0.032427 + dyz : 0.016655 + dx2y2 : 0.012815 + dxy : 0.007877 + f0 : 0.001000 f : 0.006918 + f+1 : 0.001844 + f-1 : 0.001067 + f+2 : 0.000902 + f-2 : 0.000573 + f+3 : 0.000961 + f-3 : 0.000570 +173 H s : 0.914909 s : 0.914909 + pz : 0.006393 p : 0.021815 + px : 0.010311 + py : 0.005111 +174 C s : 3.233592 s : 3.233592 + pz : 0.958029 p : 2.836886 + px : 0.935022 + py : 0.943835 + dz2 : 0.007617 d : 0.086683 + dxz : 0.020453 + dyz : 0.009716 + dx2y2 : 0.022305 + dxy : 0.026590 + f0 : 0.000891 f : 0.006863 + f+1 : 0.000508 + f-1 : 0.000998 + f+2 : 0.001197 + f-2 : 0.000582 + f+3 : 0.000780 + f-3 : 0.001907 +175 H s : 0.872233 s : 0.872233 + pz : 0.006208 p : 0.021927 + px : 0.005540 + py : 0.010179 +176 C s : 3.260734 s : 3.260734 + pz : 0.985472 p : 2.847502 + px : 0.926715 + py : 0.935316 + dz2 : 0.009269 d : 0.085882 + dxz : 0.020280 + dyz : 0.009561 + dx2y2 : 0.019114 + dxy : 0.027659 + f0 : 0.000819 f : 0.006863 + f+1 : 0.000451 + f-1 : 0.001189 + f+2 : 0.001262 + f-2 : 0.000594 + f+3 : 0.000720 + f-3 : 0.001828 +177 H s : 0.879286 s : 0.879286 + pz : 0.006158 p : 0.021923 + px : 0.006466 + py : 0.009300 +178 C s : 3.259906 s : 3.259906 + pz : 1.067155 p : 3.062449 + px : 0.924573 + py : 1.070722 + dz2 : 0.008607 d : 0.048510 + dxz : 0.012283 + dyz : 0.004939 + dx2y2 : 0.005494 + dxy : 0.017187 + f0 : 0.000408 f : 0.003114 + f+1 : 0.000360 + f-1 : 0.000418 + f+2 : 0.000287 + f-2 : 0.000290 + f+3 : 0.000864 + f-3 : 0.000487 +179 H s : 0.851846 s : 0.851846 + pz : 0.006948 p : 0.021233 + px : 0.006146 + py : 0.008139 +180 H s : 0.830533 s : 0.830533 + pz : 0.011203 p : 0.021345 + px : 0.004535 + py : 0.005607 +181 H s : 0.865171 s : 0.865171 + pz : 0.004638 p : 0.021311 + px : 0.007268 + py : 0.009405 +182 C s : 3.297665 s : 3.297665 + pz : 1.092672 p : 3.097860 + px : 1.035102 + py : 0.970087 + dz2 : 0.005710 d : 0.047509 + dxz : 0.004579 + dyz : 0.013994 + dx2y2 : 0.015984 + dxy : 0.007243 + f0 : 0.000111 f : 0.003074 + f+1 : 0.000237 + f-1 : 0.000776 + f+2 : 0.000393 + f-2 : 0.000474 + f+3 : 0.000410 + f-3 : 0.000672 +183 H s : 0.824722 s : 0.824722 + pz : 0.008382 p : 0.021710 + px : 0.004581 + py : 0.008746 +184 H s : 0.848785 s : 0.848785 + pz : 0.004958 p : 0.021330 + px : 0.011697 + py : 0.004674 +185 H s : 0.862997 s : 0.862997 + pz : 0.009372 p : 0.020829 + px : 0.005661 + py : 0.005796 +186 C s : 3.277791 s : 3.277791 + pz : 0.959512 p : 3.066088 + px : 1.073006 + py : 1.033570 + dz2 : 0.011020 d : 0.049462 + dxz : 0.016181 + dyz : 0.011393 + dx2y2 : 0.004063 + dxy : 0.006805 + f0 : 0.000860 f : 0.003136 + f+1 : 0.000416 + f-1 : 0.000465 + f+2 : 0.000419 + f-2 : 0.000620 + f+3 : 0.000320 + f-3 : 0.000036 +187 H s : 0.846194 s : 0.846194 + pz : 0.007134 p : 0.021152 + px : 0.006841 + py : 0.007177 +188 H s : 0.857642 s : 0.857642 + pz : 0.006786 p : 0.021019 + px : 0.009311 + py : 0.004923 +189 H s : 0.855179 s : 0.855179 + pz : 0.004529 p : 0.020933 + px : 0.006523 + py : 0.009881 +190 C s : 3.264533 s : 3.264533 + pz : 1.040185 p : 3.056851 + px : 1.065548 + py : 0.951119 + dz2 : 0.010307 d : 0.048866 + dxz : 0.004701 + dyz : 0.009057 + dx2y2 : 0.005648 + dxy : 0.019153 + f0 : 0.000455 f : 0.003085 + f+1 : 0.000309 + f-1 : 0.000531 + f+2 : 0.000234 + f-2 : 0.000362 + f+3 : 0.000400 + f-3 : 0.000792 +191 H s : 0.867325 s : 0.867325 + pz : 0.011235 p : 0.021187 + px : 0.005414 + py : 0.004538 +192 H s : 0.839853 s : 0.839853 + pz : 0.007223 p : 0.022098 + px : 0.008840 + py : 0.006035 +193 H s : 0.850585 s : 0.850585 + pz : 0.004577 p : 0.021050 + px : 0.008876 + py : 0.007597 +194 C s : 3.222661 s : 3.222661 + pz : 0.959223 p : 2.815388 + px : 0.925406 + py : 0.930759 + dz2 : 0.013521 d : 0.084102 + dxz : 0.007854 + dyz : 0.016618 + dx2y2 : 0.030726 + dxy : 0.015382 + f0 : 0.000432 f : 0.006806 + f+1 : 0.000815 + f-1 : 0.001499 + f+2 : 0.000776 + f-2 : 0.000852 + f+3 : 0.000899 + f-3 : 0.001533 +195 H s : 0.883526 s : 0.883526 + pz : 0.004782 p : 0.021866 + px : 0.013035 + py : 0.004050 +196 C s : 3.157710 s : 3.157710 + pz : 0.808307 p : 2.461285 + px : 0.797884 + py : 0.855094 + dz2 : 0.035828 d : 0.138792 + dxz : 0.037348 + dyz : 0.024632 + dx2y2 : 0.017111 + dxy : 0.023873 + f0 : 0.001140 f : 0.009510 + f+1 : 0.002921 + f-1 : 0.001109 + f+2 : 0.000891 + f-2 : 0.001294 + f+3 : 0.001129 + f-3 : 0.001025 +197 C s : 3.278944 s : 3.278944 + pz : 1.040049 p : 3.066604 + px : 1.064668 + py : 0.961888 + dz2 : 0.009122 d : 0.048880 + dxz : 0.013690 + dyz : 0.006355 + dx2y2 : 0.009772 + dxy : 0.009940 + f0 : 0.000165 f : 0.003100 + f+1 : 0.000033 + f-1 : 0.000618 + f+2 : 0.001456 + f-2 : 0.000411 + f+3 : 0.000365 + f-3 : 0.000052 +198 H s : 0.849808 s : 0.849808 + pz : 0.006296 p : 0.021294 + px : 0.004650 + py : 0.010347 +199 H s : 0.854119 s : 0.854119 + pz : 0.006582 p : 0.020953 + px : 0.009867 + py : 0.004504 +200 H s : 0.850348 s : 0.850348 + pz : 0.008014 p : 0.021004 + px : 0.008432 + py : 0.004558 +201 C s : 3.307760 s : 3.307760 + pz : 1.047755 p : 3.072994 + px : 1.072921 + py : 0.952319 + dz2 : 0.003229 d : 0.048359 + dxz : 0.006863 + dyz : 0.016818 + dx2y2 : 0.008901 + dxy : 0.012548 + f0 : 0.000090 f : 0.003121 + f+1 : 0.000047 + f-1 : 0.000673 + f+2 : 0.000924 + f-2 : 0.000285 + f+3 : 0.000606 + f-3 : 0.000496 +202 H s : 0.848603 s : 0.848603 + pz : 0.009413 p : 0.021939 + px : 0.005039 + py : 0.007486 +203 H s : 0.841447 s : 0.841447 + pz : 0.006362 p : 0.021429 + px : 0.010494 + py : 0.004573 +204 H s : 0.859853 s : 0.859853 + pz : 0.007056 p : 0.020657 + px : 0.007726 + py : 0.005874 +205 C s : 3.260608 s : 3.260608 + pz : 0.941145 p : 3.080094 + px : 1.079702 + py : 1.059246 + dz2 : 0.007446 d : 0.050320 + dxz : 0.016246 + dyz : 0.020222 + dx2y2 : 0.001972 + dxy : 0.004433 + f0 : 0.000959 f : 0.003150 + f+1 : 0.000827 + f-1 : 0.000734 + f+2 : 0.000066 + f-2 : 0.000047 + f+3 : 0.000297 + f-3 : 0.000221 +206 H s : 0.877840 s : 0.877840 + pz : 0.006929 p : 0.021566 + px : 0.005396 + py : 0.009241 +207 H s : 0.862214 s : 0.862214 + pz : 0.005567 p : 0.020885 + px : 0.010151 + py : 0.005167 +208 H s : 0.850005 s : 0.850005 + pz : 0.005008 p : 0.021077 + px : 0.007564 + py : 0.008506 + +SPIN + 0 Fes : -0.030202 s : -0.030202 + pz : -0.035005 p : -0.097652 + px : -0.027716 + py : -0.034930 + dz2 : -0.529394 d : -2.351239 + dxz : -0.559748 + dyz : -0.326494 + dx2y2 : -0.491763 + dxy : -0.443840 + f0 : 0.000001 f : 0.000008 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000004 + f-3 : 0.000001 + 1 Fes : 0.096583 s : 0.096583 + pz : 0.020433 p : 0.088158 + px : 0.044271 + py : 0.023453 + dz2 : 0.589818 d : 2.706462 + dxz : 0.535321 + dyz : 0.449878 + dx2y2 : 0.516803 + dxy : 0.614642 + f0 : -0.000002 f : -0.000001 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : -0.000002 + 2 Fes : 0.048071 s : 0.048071 + pz : 0.003258 p : 0.002845 + px : 0.036001 + py : -0.036414 + dz2 : 0.625380 d : 2.609773 + dxz : 0.508452 + dyz : 0.357950 + dx2y2 : 0.566076 + dxy : 0.551915 + f0 : -0.000001 f : -0.000002 + f+1 : -0.000001 + f-1 : 0.000001 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : -0.000002 + f-3 : 0.000001 + 3 Fes : -0.074301 s : -0.074301 + pz : -0.003042 p : -0.055779 + px : -0.038496 + py : -0.014240 + dz2 : -0.550945 d : -2.321052 + dxz : -0.447885 + dyz : -0.349189 + dx2y2 : -0.469976 + dxy : -0.503058 + f0 : -0.000000 f : 0.000006 + f+1 : 0.000003 + f-1 : 0.000001 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : 0.000001 + f-3 : 0.000003 + 4 K s : 0.014553 s : 0.014553 + pz : 0.002777 p : 0.013966 + px : 0.001176 + py : 0.010012 + dz2 : -0.000532 d : 0.003395 + dxz : 0.000135 + dyz : 0.004124 + dx2y2 : -0.000598 + dxy : 0.000267 + 5 S s : 0.001091 s : 0.001091 + pz : -0.024027 p : -0.006035 + px : 0.049747 + py : -0.031755 + dz2 : 0.001339 d : -0.003442 + dxz : -0.000428 + dyz : -0.005464 + dx2y2 : 0.000009 + dxy : 0.001103 + f0 : -0.000172 f : -0.000149 + f+1 : 0.000205 + f-1 : 0.000024 + f+2 : -0.000154 + f-2 : -0.000019 + f+3 : -0.000140 + f-3 : 0.000107 + 6 S s : 0.004870 s : 0.004870 + pz : 0.070354 p : 0.159092 + px : 0.007424 + py : 0.081313 + dz2 : 0.003129 d : 0.009640 + dxz : 0.000784 + dyz : 0.003401 + dx2y2 : 0.000746 + dxy : 0.001580 + f0 : -0.000016 f : 0.000501 + f+1 : 0.000262 + f-1 : -0.000071 + f+2 : 0.000005 + f-2 : 0.000143 + f+3 : 0.000002 + f-3 : 0.000176 + 7 S s : 0.000570 s : 0.000570 + pz : 0.074808 p : 0.110641 + px : 0.002819 + py : 0.033014 + dz2 : 0.001933 d : 0.010741 + dxz : 0.001027 + dyz : 0.001306 + dx2y2 : 0.002899 + dxy : 0.003577 + f0 : -0.000041 f : 0.000503 + f+1 : 0.000023 + f-1 : 0.000102 + f+2 : 0.000041 + f-2 : 0.000108 + f+3 : 0.000188 + f-3 : 0.000081 + 8 S s : -0.000108 s : -0.000108 + pz : -0.050626 p : 0.010570 + px : 0.069937 + py : -0.008741 + dz2 : 0.001131 d : -0.003448 + dxz : -0.000462 + dyz : -0.003880 + dx2y2 : 0.000206 + dxy : -0.000444 + f0 : -0.000136 f : 0.000163 + f+1 : 0.000240 + f-1 : 0.000041 + f+2 : -0.000076 + f-2 : 0.000059 + f+3 : 0.000054 + f-3 : -0.000018 + 9 S s : 0.000093 s : 0.000093 + pz : 0.064841 p : 0.098536 + px : 0.018193 + py : 0.015502 + dz2 : -0.001215 d : 0.004693 + dxz : 0.002581 + dyz : 0.004018 + dx2y2 : -0.001208 + dxy : 0.000518 + f0 : -0.000071 f : 0.000134 + f+1 : -0.000105 + f-1 : 0.000244 + f+2 : -0.000018 + f-2 : 0.000089 + f+3 : 0.000063 + f-3 : -0.000068 + 10 S s : 0.001987 s : 0.001987 + pz : 0.054725 p : 0.074795 + px : -0.007509 + py : 0.027579 + dz2 : -0.000404 d : 0.002306 + dxz : -0.000678 + dyz : 0.003721 + dx2y2 : 0.000426 + dxy : -0.000759 + f0 : 0.000016 f : -0.000076 + f+1 : -0.000272 + f-1 : 0.000060 + f+2 : 0.000043 + f-2 : 0.000068 + f+3 : 0.000012 + f-3 : -0.000002 + 11 S s : -0.001734 s : -0.001734 + pz : -0.075722 p : -0.101670 + px : 0.005806 + py : -0.031754 + dz2 : -0.002096 d : -0.008315 + dxz : -0.001278 + dyz : -0.000842 + dx2y2 : -0.003300 + dxy : -0.000798 + f0 : 0.000031 f : -0.000451 + f+1 : -0.000041 + f-1 : -0.000079 + f+2 : -0.000110 + f-2 : 0.000027 + f+3 : -0.000092 + f-3 : -0.000187 + 12 S s : -0.001679 s : -0.001679 + pz : -0.006427 p : -0.016449 + px : -0.046406 + py : 0.036384 + dz2 : 0.000623 d : -0.005644 + dxz : -0.000590 + dyz : -0.002071 + dx2y2 : -0.001280 + dxy : -0.002326 + f0 : -0.000081 f : -0.000422 + f+1 : -0.000051 + f-1 : -0.000122 + f+2 : -0.000041 + f-2 : -0.000024 + f+3 : 0.000016 + f-3 : -0.000121 + 13 C s : 0.004171 s : 0.004171 + pz : -0.014594 p : -0.028549 + px : 0.001626 + py : -0.015581 + dz2 : -0.000658 d : -0.002056 + dxz : -0.000989 + dyz : 0.000348 + dx2y2 : -0.000414 + dxy : -0.000343 + f0 : -0.000031 f : -0.000109 + f+1 : -0.000013 + f-1 : -0.000013 + f+2 : -0.000007 + f-2 : -0.000027 + f+3 : -0.000011 + f-3 : -0.000006 + 14 C s : -0.005754 s : -0.005754 + pz : 0.004813 p : 0.012559 + px : 0.008776 + py : -0.001030 + dz2 : 0.000357 d : 0.000656 + dxz : -0.000013 + dyz : 0.000205 + dx2y2 : 0.000043 + dxy : 0.000064 + f0 : 0.000003 f : -0.000002 + f+1 : -0.000007 + f-1 : 0.000018 + f+2 : -0.000002 + f-2 : -0.000003 + f+3 : -0.000004 + f-3 : -0.000006 + 15 C s : -0.003076 s : -0.003076 + pz : 0.000398 p : 0.000365 + px : -0.000228 + py : 0.000194 + dz2 : -0.000058 d : -0.000175 + dxz : -0.000051 + dyz : -0.000021 + dx2y2 : -0.000009 + dxy : -0.000035 + f0 : -0.000006 f : -0.000019 + f+1 : -0.000005 + f-1 : -0.000001 + f+2 : 0.000000 + f-2 : -0.000004 + f+3 : -0.000002 + f-3 : -0.000002 + 16 C s : -0.005416 s : -0.005416 + pz : -0.006905 p : 0.009808 + px : 0.009613 + py : 0.007100 + dz2 : 0.000076 d : 0.000452 + dxz : 0.000049 + dyz : 0.000414 + dx2y2 : -0.000027 + dxy : -0.000059 + f0 : 0.000003 f : -0.000015 + f+1 : -0.000003 + f-1 : -0.000003 + f+2 : 0.000004 + f-2 : -0.000002 + f+3 : -0.000009 + f-3 : -0.000005 + 17 C s : 0.010742 s : 0.010742 + pz : 0.001692 p : -0.004008 + px : -0.007468 + py : 0.001768 + dz2 : -0.000109 d : -0.000808 + dxz : -0.000097 + dyz : -0.000542 + dx2y2 : -0.000008 + dxy : -0.000052 + f0 : 0.000005 f : 0.000045 + f+1 : 0.000008 + f-1 : -0.000002 + f+2 : 0.000009 + f-2 : 0.000010 + f+3 : 0.000007 + f-3 : 0.000008 + 18 C s : 0.002792 s : 0.002792 + pz : -0.006348 p : -0.003237 + px : 0.005841 + py : -0.002730 + dz2 : 0.000152 d : 0.003128 + dxz : 0.001665 + dyz : 0.000227 + dx2y2 : 0.000475 + dxy : 0.000608 + f0 : 0.000019 f : 0.000130 + f+1 : 0.000023 + f-1 : 0.000012 + f+2 : 0.000026 + f-2 : 0.000015 + f+3 : 0.000015 + f-3 : 0.000020 + 19 C s : -0.003816 s : -0.003816 + pz : 0.003616 p : 0.011484 + px : 0.000492 + py : 0.007376 + dz2 : 0.000003 d : 0.000096 + dxz : 0.000042 + dyz : 0.000029 + dx2y2 : 0.000006 + dxy : 0.000016 + f0 : -0.000003 f : -0.000013 + f+1 : 0.000001 + f-1 : -0.000006 + f+2 : -0.000001 + f-2 : -0.000004 + f+3 : -0.000003 + f-3 : 0.000004 + 20 C s : -0.001034 s : -0.001034 + pz : 0.004331 p : 0.006219 + px : 0.002308 + py : -0.000421 + dz2 : 0.000021 d : 0.000215 + dxz : -0.000037 + dyz : 0.000017 + dx2y2 : 0.000183 + dxy : 0.000029 + f0 : -0.000003 f : -0.000013 + f+1 : -0.000001 + f-1 : -0.000005 + f+2 : -0.000003 + f-2 : -0.000001 + f+3 : 0.000003 + f-3 : -0.000004 + 21 C s : 0.004317 s : 0.004317 + pz : 0.002420 p : 0.000756 + px : -0.003393 + py : 0.001729 + dz2 : 0.000141 d : 0.000380 + dxz : 0.000039 + dyz : 0.000082 + dx2y2 : 0.000000 + dxy : 0.000118 + f0 : 0.000002 f : 0.000017 + f+1 : 0.000003 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000007 + f+3 : 0.000000 + f-3 : 0.000002 + 22 C s : -0.000335 s : -0.000335 + pz : 0.005389 p : -0.003729 + px : -0.007835 + py : -0.001283 + dz2 : -0.000101 d : -0.000422 + dxz : -0.000034 + dyz : -0.000232 + dx2y2 : -0.000059 + dxy : 0.000003 + f0 : 0.000000 f : 0.000030 + f+1 : 0.000005 + f-1 : -0.000001 + f+2 : 0.000001 + f-2 : 0.000005 + f+3 : 0.000008 + f-3 : 0.000012 + 23 C s : -0.017945 s : -0.017945 + pz : -0.006207 p : 0.002191 + px : 0.001100 + py : 0.007299 + dz2 : 0.000111 d : 0.000647 + dxz : 0.000130 + dyz : 0.000081 + dx2y2 : 0.000332 + dxy : -0.000007 + f0 : -0.000001 f : 0.000022 + f+1 : 0.000011 + f-1 : 0.000005 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : -0.000003 + f-3 : 0.000002 + 24 C s : 0.006506 s : 0.006506 + pz : -0.003906 p : -0.008669 + px : -0.007088 + py : 0.002325 + dz2 : -0.000520 d : -0.000820 + dxz : -0.000234 + dyz : 0.000042 + dx2y2 : -0.000084 + dxy : -0.000022 + f0 : -0.000018 f : -0.000036 + f+1 : -0.000005 + f-1 : -0.000000 + f+2 : -0.000007 + f-2 : 0.000000 + f+3 : -0.000005 + f-3 : -0.000001 + 25 C s : 0.001219 s : 0.001219 + pz : 0.000814 p : 0.005025 + px : 0.003517 + py : 0.000694 + dz2 : 0.000030 d : -0.000481 + dxz : -0.000382 + dyz : -0.000048 + dx2y2 : -0.000088 + dxy : 0.000007 + f0 : -0.000005 f : -0.000037 + f+1 : -0.000004 + f-1 : -0.000002 + f+2 : -0.000010 + f-2 : -0.000010 + f+3 : -0.000003 + f-3 : -0.000004 + 26 H s : -0.000632 s : -0.000632 + pz : -0.000001 p : 0.000021 + px : 0.000019 + py : 0.000003 + 27 C s : 0.006415 s : 0.006415 + pz : 0.003192 p : 0.005639 + px : 0.002117 + py : 0.000330 + dz2 : 0.000434 d : 0.000806 + dxz : 0.000055 + dyz : 0.000003 + dx2y2 : 0.000065 + dxy : 0.000248 + f0 : 0.000020 f : 0.000038 + f+1 : 0.000002 + f-1 : -0.000001 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000009 + f-3 : 0.000005 + 28 C s : 0.001626 s : 0.001626 + pz : 0.000299 p : 0.003610 + px : 0.003160 + py : 0.000151 + dz2 : -0.000109 d : -0.000573 + dxz : -0.000030 + dyz : -0.000058 + dx2y2 : -0.000167 + dxy : -0.000208 + f0 : -0.000006 f : -0.000039 + f+1 : -0.000004 + f-1 : -0.000002 + f+2 : -0.000006 + f-2 : -0.000006 + f+3 : -0.000009 + f-3 : -0.000006 + 29 H s : -0.000254 s : -0.000254 + pz : -0.000004 p : 0.000018 + px : 0.000018 + py : 0.000003 + 30 C s : -0.008738 s : -0.008738 + pz : -0.000087 p : 0.000657 + px : -0.000910 + py : 0.001654 + dz2 : 0.000063 d : 0.000369 + dxz : 0.000097 + dyz : 0.000009 + dx2y2 : 0.000185 + dxy : 0.000014 + f0 : -0.000000 f : 0.000016 + f+1 : 0.000002 + f-1 : 0.000006 + f+2 : 0.000003 + f-2 : 0.000001 + f+3 : -0.000001 + f-3 : 0.000004 + 31 C s : -0.000971 s : -0.000971 + pz : -0.004117 p : 0.006858 + px : 0.002890 + py : 0.008085 + dz2 : -0.001014 d : -0.001015 + dxz : -0.000016 + dyz : 0.000118 + dx2y2 : 0.000015 + dxy : -0.000119 + f0 : -0.000009 f : -0.000057 + f+1 : -0.000010 + f-1 : -0.000001 + f+2 : -0.000001 + f-2 : -0.000003 + f+3 : -0.000014 + f-3 : -0.000018 + 32 C s : -0.000825 s : -0.000825 + pz : -0.000038 p : -0.001121 + px : 0.000483 + py : -0.001566 + dz2 : -0.000002 d : 0.000010 + dxz : 0.000044 + dyz : -0.000026 + dx2y2 : 0.000006 + dxy : -0.000012 + f0 : 0.000000 f : 0.000001 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 33 H s : -0.000002 s : -0.000002 + pz : -0.000000 p : -0.000001 + px : -0.000001 + py : -0.000000 + 34 C s : 0.002817 s : 0.002817 + pz : 0.000024 p : 0.001474 + px : 0.000008 + py : 0.001443 + dz2 : -0.000011 d : -0.000013 + dxz : 0.000013 + dyz : -0.000001 + dx2y2 : -0.000008 + dxy : -0.000006 + f0 : -0.000000 f : -0.000001 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : -0.000001 + f-3 : -0.000000 + 35 C s : -0.004411 s : -0.004411 + pz : -0.001304 p : -0.000219 + px : 0.000253 + py : 0.000833 + dz2 : 0.000022 d : 0.000071 + dxz : 0.000014 + dyz : -0.000006 + dx2y2 : 0.000026 + dxy : 0.000013 + f0 : 0.000000 f : 0.000001 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : -0.000001 + f-3 : 0.000000 + 36 H s : -0.000202 s : -0.000202 + pz : -0.000002 p : -0.000002 + px : 0.000001 + py : 0.000000 + 37 C s : 0.000890 s : 0.000890 + pz : 0.000144 p : 0.000418 + px : 0.000345 + py : -0.000071 + dz2 : -0.000055 d : -0.000108 + dxz : -0.000000 + dyz : 0.000001 + dx2y2 : -0.000019 + dxy : -0.000035 + f0 : -0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : 0.000001 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + 38 C s : 0.008089 s : 0.008089 + pz : -0.001417 p : -0.018683 + px : -0.003151 + py : -0.014114 + dz2 : 0.001973 d : 0.004199 + dxz : 0.000833 + dyz : 0.000003 + dx2y2 : 0.001001 + dxy : 0.000389 + f0 : 0.000035 f : 0.000173 + f+1 : 0.000010 + f-1 : 0.000039 + f+2 : 0.000044 + f-2 : 0.000019 + f+3 : 0.000014 + f-3 : 0.000012 + 39 C s : -0.001674 s : -0.001674 + pz : 0.000750 p : -0.000573 + px : 0.000059 + py : -0.001382 + dz2 : -0.000004 d : -0.000041 + dxz : -0.000000 + dyz : -0.000041 + dx2y2 : -0.000020 + dxy : 0.000025 + f0 : 0.000002 f : 0.000003 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000001 + 40 C s : 0.001700 s : 0.001700 + pz : -0.000704 p : 0.001459 + px : 0.002224 + py : -0.000062 + dz2 : -0.000056 d : -0.000133 + dxz : -0.000017 + dyz : -0.000010 + dx2y2 : 0.000009 + dxy : -0.000060 + f0 : 0.000000 f : -0.000003 + f+1 : -0.000000 + f-1 : -0.000001 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : -0.000001 + f-3 : -0.000000 + 41 H s : 0.002848 s : 0.002848 + pz : 0.000004 p : -0.000008 + px : -0.000006 + py : -0.000006 + 42 H s : 0.000217 s : 0.000217 + pz : -0.000000 p : -0.000000 + px : 0.000002 + py : -0.000001 + 43 H s : 0.000963 s : 0.000963 + pz : 0.000008 p : 0.000010 + px : -0.000002 + py : 0.000004 + 44 C s : 0.000377 s : 0.000377 + pz : 0.002574 p : -0.001612 + px : -0.008202 + py : 0.004016 + dz2 : -0.000038 d : -0.003192 + dxz : -0.001872 + dyz : -0.000195 + dx2y2 : 0.000011 + dxy : -0.001099 + f0 : -0.000014 f : -0.000134 + f+1 : -0.000006 + f-1 : -0.000024 + f+2 : -0.000045 + f-2 : -0.000006 + f+3 : -0.000010 + f-3 : -0.000029 + 45 C s : -0.000375 s : -0.000375 + pz : 0.000154 p : 0.000314 + px : 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+ dz2 : 0.000001 d : 0.000003 + dxz : -0.000002 + dyz : 0.000002 + dx2y2 : 0.000001 + dxy : 0.000001 + f0 : 0.000000 f : 0.000000 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : -0.000000 +198 H s : 0.000018 s : 0.000018 + pz : 0.000000 p : 0.000000 + px : 0.000000 + py : 0.000000 +199 H s : 0.000035 s : 0.000035 + pz : -0.000000 p : -0.000000 + px : -0.000000 + py : 0.000000 +200 H s : 0.000009 s : 0.000009 + pz : -0.000000 p : 0.000000 + px : 0.000000 + py : -0.000000 +201 C s : 0.001781 s : 0.001781 + pz : 0.000423 p : 0.000692 + px : 0.000352 + py : -0.000083 + dz2 : -0.000015 d : 0.000043 + dxz : -0.000008 + dyz : 0.000045 + dx2y2 : 0.000020 + dxy : 0.000001 + f0 : -0.000001 f : -0.000001 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : -0.000001 + f-2 : -0.000000 + f+3 : -0.000000 + f-3 : -0.000000 +202 H s : 0.001058 s : 0.001058 + pz : -0.000026 p : -0.000026 + px : -0.000000 + py : 0.000001 +203 H s : -0.000118 s : -0.000118 + pz : -0.000001 p : 0.000001 + px : 0.000002 + py : -0.000001 +204 H s : 0.000254 s : 0.000254 + pz : -0.000001 p : -0.000003 + px : -0.000000 + py : -0.000001 +205 C s : 0.000858 s : 0.000858 + pz : 0.000251 p : 0.000173 + px : -0.000038 + py : -0.000040 + dz2 : 0.000001 d : -0.000000 + dxz : -0.000004 + dyz : 0.000013 + dx2y2 : -0.000002 + dxy : -0.000008 + f0 : 0.000000 f : 0.000001 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : -0.000000 + f-3 : 0.000000 +206 H s : -0.000046 s : -0.000046 + pz : 0.000001 p : 0.000001 + px : 0.000000 + py : 0.000000 +207 H s : -0.000003 s : -0.000003 + pz : -0.000000 p : 0.000000 + px : 0.000000 + py : 0.000000 +208 H s : -0.000014 s : -0.000014 + pz : 0.000000 p : 0.000000 + px : 0.000000 + py : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 Fe: -0.130271 -2.386048 + 1 Fe: -0.121476 2.752153 + 2 Fe: -0.129258 2.647984 + 3 Fe: -0.168585 -2.354762 + 4 K : -0.173265 0.003475 + 5 S : 0.192127 0.019863 + 6 S : 0.389497 0.186144 + 7 S : 0.404407 0.138773 + 8 S : 0.150180 0.028028 + 9 S : 0.142808 0.083356 + 10 S : 0.156742 0.058427 + 11 S : 0.416024 -0.125725 + 12 S : 0.397279 -0.066807 + 13 C : -0.330679 -0.009659 + 14 C : -0.099942 0.009566 + 15 C : -0.074272 -0.000694 + 16 C : -0.099304 0.008959 + 17 C : -0.099001 -0.009524 + 18 C : -0.299101 0.016035 + 19 C : -0.097192 0.007746 + 20 C : -0.094211 0.007478 + 21 C : -0.050903 0.001616 + 22 C : -0.105081 -0.008535 + 23 C : -0.066704 0.002714 + 24 C : -0.137173 -0.007108 + 25 C : -0.106985 0.000149 + 26 H : 0.152399 -0.000169 + 27 C : -0.065043 0.003824 + 28 C : -0.105999 0.000031 + 29 H : 0.153760 -0.000143 + 30 C : -0.065545 0.000530 + 31 C : -0.072744 -0.009129 + 32 C : -0.101509 -0.000212 + 33 H : 0.154794 0.000013 + 34 C : -0.168631 0.000247 + 35 C : -0.077930 -0.000197 + 36 H : 0.160788 -0.000008 + 37 C : -0.135146 -0.000382 + 38 C : -0.314366 0.019429 + 39 C : -0.131210 0.000879 + 40 C : -0.257913 0.000136 + 41 H : 0.139924 0.000037 + 42 H : 0.135719 -0.000041 + 43 H : 0.141837 0.000128 + 44 C : -0.302122 -0.014114 + 45 C : -0.248694 0.001022 + 46 H : 0.127789 0.000029 + 47 H : 0.140087 0.000012 + 48 H : 0.139727 0.000619 + 49 C : -0.125549 0.001834 + 50 C : -0.117519 0.000294 + 51 C : -0.098814 0.000371 + 52 H : 0.155600 0.000210 + 53 C : -0.103854 0.000098 + 54 H : 0.152372 0.000260 + 55 C : -0.103219 0.000130 + 56 H : 0.147284 -0.000049 + 57 C : -0.147867 -0.009132 + 58 H : 0.144331 -0.000036 + 59 C : -0.097810 -0.009322 + 60 C : -0.170540 -0.000573 + 61 C : -0.135508 0.001848 + 62 C : -0.261396 0.000532 + 63 H : 0.135131 0.000382 + 64 H : 0.135540 0.000025 + 65 H : 0.138335 0.000120 + 66 C : -0.098127 -0.000354 + 67 H : 0.148506 -0.000008 + 68 C : -0.090095 -0.008954 + 69 C : -0.133681 0.000050 + 70 C : -0.135015 0.000266 + 71 C : -0.138940 -0.000699 + 72 C : -0.132896 0.002524 + 73 C : -0.142617 0.006105 + 74 H : 0.145918 0.000019 + 75 C : -0.094386 -0.000063 + 76 H : 0.159115 -0.000010 + 77 C : -0.103292 0.000165 + 78 H : 0.146607 0.000028 + 79 C : -0.069866 -0.001719 + 80 C : -0.175159 -0.000161 + 81 C : -0.088130 -0.000045 + 82 H : 0.151914 -0.000023 + 83 C : -0.104037 0.000213 + 84 H : 0.153938 0.000194 + 85 C : -0.051981 -0.002103 + 86 C : -0.106064 0.001274 + 87 H : 0.155418 -0.000205 + 88 C : -0.096085 -0.000276 + 89 H : 0.146435 -0.000003 + 90 C : -0.136771 0.000770 + 91 C : -0.127713 0.001614 + 92 C : -0.138441 -0.002584 + 93 C : -0.121908 -0.000969 + 94 C : -0.106591 -0.000281 + 95 H : 0.148217 -0.000018 + 96 C : -0.174965 0.000113 + 97 C : -0.262503 0.000190 + 98 H : 0.137281 0.000406 + 99 H : 0.122780 -0.000253 + 100 H : 0.131418 0.000027 + 101 C : -0.091943 -0.000311 + 102 H : 0.163584 -0.000029 + 103 C : -0.255184 0.000760 + 104 H : 0.136877 -0.000299 + 105 H : 0.132553 0.000186 + 106 H : 0.137263 0.000214 + 107 C : -0.257332 0.000023 + 108 H : 0.138652 0.000018 + 109 H : 0.135958 0.000013 + 110 H : 0.127914 0.000001 + 111 C : -0.119895 -0.001304 + 112 C : -0.257262 0.000511 + 113 H : 0.134777 0.000036 + 114 H : 0.134654 0.000224 + 115 H : 0.126026 0.000003 + 116 C : -0.274774 0.000150 + 117 H : 0.132626 0.000086 + 118 H : 0.128730 0.000068 + 119 H : 0.125760 0.000001 + 120 C : -0.263124 -0.000181 + 121 H : 0.132601 -0.000076 + 122 H : 0.137394 -0.000406 + 123 H : 0.136663 0.000066 + 124 C : -0.185056 0.000284 + 125 C : -0.106023 0.000288 + 126 H : 0.151639 0.000013 + 127 C : -0.185034 0.001373 + 128 C : -0.107628 0.000402 + 129 H : 0.151799 0.000313 + 130 C : -0.174591 -0.000350 + 131 C : -0.107504 0.005571 + 132 H : 0.145223 0.000026 + 133 C : -0.144925 0.007406 + 134 H : 0.144417 0.000021 + 135 C : -0.136560 -0.000593 + 136 C : -0.258081 -0.000070 + 137 H : 0.135139 -0.000024 + 138 H : 0.137847 -0.000043 + 139 H : 0.129284 -0.000002 + 140 C : -0.259856 -0.000433 + 141 H : 0.134089 -0.000041 + 142 H : 0.129579 0.000001 + 143 H : 0.132760 -0.000135 + 144 C : -0.109766 0.000276 + 145 H : 0.147606 0.000011 + 146 C : -0.265521 -0.000484 + 147 H : 0.131605 -0.000545 + 148 H : 0.131813 0.000183 + 149 H : 0.131211 0.000018 + 150 C : -0.263969 -0.000096 + 151 H : 0.134007 -0.000002 + 152 H : 0.130028 -0.000012 + 153 H : 0.133713 -0.000031 + 154 C : -0.264150 -0.001988 + 155 H : 0.133463 -0.000115 + 156 H : 0.127678 -0.000069 + 157 H : 0.128114 -0.001139 + 158 C : -0.263988 0.002589 + 159 H : 0.128406 0.001292 + 160 H : 0.133967 0.000045 + 161 H : 0.126744 0.000138 + 162 C : -0.245389 0.000329 + 163 H : 0.140099 0.000453 + 164 H : 0.139064 -0.000007 + 165 H : 0.129500 -0.000009 + 166 C : -0.093126 0.001308 + 167 H : 0.154325 -0.000264 + 168 C : -0.251602 -0.000414 + 169 H : 0.127724 -0.000006 + 170 H : 0.140554 -0.000018 + 171 H : 0.138801 -0.000174 + 172 C : -0.107846 0.000958 + 173 H : 0.145477 0.000035 + 174 C : -0.098695 0.000069 + 175 H : 0.155965 -0.000132 + 176 C : -0.110912 -0.000175 + 177 H : 0.153110 -0.000240 + 178 C : -0.253117 -0.000094 + 179 H : 0.135689 -0.000031 + 180 H : 0.140642 -0.000029 + 181 H : 0.127487 0.000009 + 182 C : -0.266246 -0.000038 + 183 H : 0.134240 0.000002 + 184 H : 0.133138 -0.000048 + 185 H : 0.130117 -0.000036 + 186 C : -0.267801 -0.000008 + 187 H : 0.131156 -0.000008 + 188 H : 0.129872 0.000001 + 189 H : 0.130018 -0.000004 + 190 C : -0.264325 0.001762 + 191 H : 0.126338 0.000059 + 192 H : 0.129429 0.001028 + 193 H : 0.134999 0.000065 + 194 C : -0.143679 -0.007628 + 195 H : 0.145875 -0.000018 + 196 C : -0.173016 0.001078 + 197 C : -0.270932 0.000007 + 198 H : 0.129093 0.000001 + 199 H : 0.131451 0.000011 + 200 H : 0.132884 0.000009 + 201 C : -0.265515 -0.000174 + 202 H : 0.133639 -0.000136 + 203 H : 0.134775 0.000001 + 204 H : 0.128239 0.000080 + 205 C : -0.269130 0.000137 + 206 H : 0.128126 0.000067 + 207 H : 0.128470 0.000010 + 208 H : 0.130601 0.000014 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 Fes : 6.333812 s : 6.333812 + pz : 4.366015 p : 13.287580 + px : 4.446804 + py : 4.474760 + dz2 : 1.216703 d : 6.508628 + dxz : 1.275667 + dyz : 1.469159 + dx2y2 : 1.287564 + dxy : 1.259535 + f0 : 0.000037 f : 0.000251 + f+1 : 0.000033 + f-1 : 0.000039 + f+2 : 0.000022 + f-2 : 0.000013 + f+3 : 0.000062 + f-3 : 0.000044 + 1 Fes : 6.340730 s : 6.340730 + pz : 4.407969 p : 13.286629 + px : 4.484597 + py : 4.394063 + dz2 : 1.246737 d : 6.493877 + dxz : 1.254374 + dyz : 1.465985 + dx2y2 : 1.270538 + dxy : 1.256242 + f0 : 0.000040 f : 0.000240 + f+1 : 0.000029 + f-1 : 0.000029 + f+2 : 0.000038 + f-2 : 0.000018 + f+3 : 0.000044 + f-3 : 0.000042 + 2 Fes : 6.306061 s : 6.306061 + pz : 4.413982 p : 13.297326 + px : 4.411356 + py : 4.471989 + dz2 : 1.232387 d : 6.525627 + dxz : 1.289079 + dyz : 1.467838 + dx2y2 : 1.296090 + dxy : 1.240233 + f0 : 0.000042 f : 0.000243 + f+1 : 0.000032 + f-1 : 0.000041 + f+2 : 0.000027 + f-2 : 0.000021 + f+3 : 0.000044 + f-3 : 0.000035 + 3 Fes : 6.307381 s : 6.307381 + pz : 4.435566 p : 13.328303 + px : 4.425356 + py : 4.467382 + dz2 : 1.242534 d : 6.532625 + dxz : 1.287808 + dyz : 1.384378 + dx2y2 : 1.348084 + dxy : 1.269821 + f0 : 0.000048 f : 0.000276 + f+1 : 0.000042 + f-1 : 0.000037 + f+2 : 0.000021 + f-2 : 0.000035 + f+3 : 0.000045 + f-3 : 0.000049 + 4 K s : 6.096504 s : 6.096504 + pz : 4.089483 p : 12.267755 + px : 4.083581 + py : 4.094690 + dz2 : 0.109982 d : 0.809006 + dxz : 0.181517 + dyz : 0.158460 + dx2y2 : 0.163955 + dxy : 0.195092 + 5 S s : 5.412273 s : 5.412273 + pz : 3.376877 p : 10.092415 + px : 3.350430 + py : 3.365108 + dz2 : 0.045393 d : 0.269650 + dxz : 0.053158 + dyz : 0.061301 + dx2y2 : 0.052458 + dxy : 0.057342 + f0 : 0.006076 f : 0.033535 + f+1 : 0.004164 + f-1 : 0.004357 + f+2 : 0.003718 + f-2 : 0.002925 + f+3 : 0.006343 + f-3 : 0.005953 + 6 S s : 5.326869 s : 5.326869 + pz : 3.258897 p : 10.026563 + px : 3.422014 + py : 3.345651 + dz2 : 0.042799 d : 0.224932 + dxz : 0.044313 + dyz : 0.063695 + dx2y2 : 0.035912 + dxy : 0.038215 + f0 : 0.004123 f : 0.032139 + f+1 : 0.003361 + f-1 : 0.006724 + f+2 : 0.006780 + f-2 : 0.004818 + f+3 : 0.003270 + f-3 : 0.003062 + 7 S s : 5.284635 s : 5.284635 + pz : 3.511035 p : 10.061822 + px : 3.105583 + py : 3.445204 + dz2 : 0.032225 d : 0.220341 + dxz : 0.044976 + dyz : 0.022532 + dx2y2 : 0.063398 + dxy : 0.057210 + f0 : 0.002771 f : 0.028795 + f+1 : 0.003802 + f-1 : 0.002263 + f+2 : 0.004897 + f-2 : 0.002443 + f+3 : 0.006307 + f-3 : 0.006312 + 8 S s : 5.463044 s : 5.463044 + pz : 3.368461 p : 10.110118 + px : 3.348373 + py : 3.393284 + dz2 : 0.041191 d : 0.246143 + dxz : 0.053732 + dyz : 0.052722 + dx2y2 : 0.047659 + dxy : 0.050839 + f0 : 0.005124 f : 0.030514 + f+1 : 0.004462 + f-1 : 0.003527 + f+2 : 0.003978 + f-2 : 0.002440 + f+3 : 0.005328 + f-3 : 0.005654 + 9 S s : 5.476516 s : 5.476516 + pz : 3.314741 p : 10.110555 + px : 3.425387 + py : 3.370428 + dz2 : 0.040948 d : 0.242436 + dxz : 0.048478 + dyz : 0.057320 + dx2y2 : 0.046514 + dxy : 0.049176 + f0 : 0.004268 f : 0.027686 + f+1 : 0.003568 + f-1 : 0.004783 + f+2 : 0.002963 + f-2 : 0.002598 + f+3 : 0.004917 + f-3 : 0.004588 + 10 S s : 5.434055 s : 5.434055 + pz : 3.327294 p : 10.121439 + px : 3.415358 + py : 3.378786 + dz2 : 0.046220 d : 0.257228 + dxz : 0.056941 + dyz : 0.056244 + dx2y2 : 0.048277 + dxy : 0.049546 + f0 : 0.005926 f : 0.030537 + f+1 : 0.004875 + f-1 : 0.003987 + f+2 : 0.003090 + f-2 : 0.002714 + f+3 : 0.004668 + f-3 : 0.005276 + 11 S s : 5.278864 s : 5.278864 + pz : 3.505254 p : 10.045441 + px : 3.044172 + py : 3.496015 + dz2 : 0.033246 d : 0.230131 + dxz : 0.053723 + dyz : 0.016623 + dx2y2 : 0.079150 + dxy : 0.047389 + f0 : 0.002932 f : 0.029540 + f+1 : 0.004290 + f-1 : 0.001546 + f+2 : 0.004763 + f-2 : 0.002447 + f+3 : 0.006947 + f-3 : 0.006615 + 12 S s : 5.315319 s : 5.315319 + pz : 3.257825 p : 10.011618 + px : 3.442999 + py : 3.310794 + dz2 : 0.051660 d : 0.245508 + dxz : 0.048818 + dyz : 0.067703 + dx2y2 : 0.039764 + dxy : 0.037563 + f0 : 0.005654 f : 0.030276 + f+1 : 0.004485 + f-1 : 0.006255 + f+2 : 0.003962 + f-2 : 0.004776 + f+3 : 0.002743 + f-3 : 0.002401 + 13 C s : 2.769953 s : 2.769953 + pz : 1.024405 p : 2.955467 + px : 0.920495 + py : 1.010566 + dz2 : 0.143264 d : 0.553485 + dxz : 0.096737 + dyz : 0.163649 + dx2y2 : 0.076178 + dxy : 0.073658 + f0 : 0.012450 f : 0.051774 + f+1 : 0.006816 + f-1 : 0.008067 + f+2 : 0.008446 + f-2 : 0.006017 + f+3 : 0.004947 + f-3 : 0.005030 + 14 C s : 2.703859 s : 2.703859 + pz : 1.031116 p : 2.829560 + px : 0.834429 + py : 0.964015 + dz2 : 0.139694 d : 0.510751 + dxz : 0.076073 + dyz : 0.159644 + dx2y2 : 0.070182 + dxy : 0.065159 + f0 : 0.012524 f : 0.055771 + f+1 : 0.005082 + f-1 : 0.012357 + f+2 : 0.008833 + f-2 : 0.007252 + f+3 : 0.005086 + f-3 : 0.004637 + 15 C s : 2.696302 s : 2.696302 + pz : 0.941071 p : 2.826357 + px : 0.978829 + py : 0.906458 + dz2 : 0.117640 d : 0.497232 + dxz : 0.125612 + dyz : 0.090348 + dx2y2 : 0.083349 + dxy : 0.080283 + f0 : 0.010889 f : 0.054381 + f+1 : 0.009484 + f-1 : 0.005760 + f+2 : 0.006551 + f-2 : 0.010163 + f+3 : 0.006051 + f-3 : 0.005482 + 16 C s : 2.703530 s : 2.703530 + pz : 0.973565 p : 2.828969 + px : 0.832544 + py : 1.022861 + dz2 : 0.135894 d : 0.511158 + dxz : 0.066858 + dyz : 0.161628 + dx2y2 : 0.072361 + dxy : 0.074416 + f0 : 0.012153 f : 0.055648 + f+1 : 0.005792 + f-1 : 0.011731 + f+2 : 0.009477 + f-2 : 0.006680 + f+3 : 0.004719 + f-3 : 0.005096 + 17 C s : 2.700298 s : 2.700298 + pz : 1.020072 p : 2.833153 + px : 0.868214 + py : 0.944866 + dz2 : 0.133391 d : 0.509373 + dxz : 0.083169 + dyz : 0.145552 + dx2y2 : 0.075291 + dxy : 0.071970 + f0 : 0.012329 f : 0.056177 + f+1 : 0.006613 + f-1 : 0.008982 + f+2 : 0.010003 + f-2 : 0.007751 + f+3 : 0.005352 + f-3 : 0.005149 + 18 C s : 2.768776 s : 2.768776 + pz : 0.961941 p : 2.938154 + px : 1.003656 + py : 0.972557 + dz2 : 0.086769 d : 0.541363 + dxz : 0.118280 + dyz : 0.067161 + dx2y2 : 0.143833 + dxy : 0.125320 + f0 : 0.005178 f : 0.050808 + f+1 : 0.006821 + f-1 : 0.005216 + f+2 : 0.008181 + f-2 : 0.007889 + f+3 : 0.009586 + f-3 : 0.007937 + 19 C s : 2.701944 s : 2.701944 + pz : 0.903217 p : 2.832595 + px : 0.996892 + py : 0.932486 + dz2 : 0.083038 d : 0.507217 + dxz : 0.116503 + dyz : 0.073468 + dx2y2 : 0.115386 + dxy : 0.118822 + f0 : 0.007036 f : 0.055436 + f+1 : 0.006166 + f-1 : 0.006671 + f+2 : 0.009282 + f-2 : 0.007670 + f+3 : 0.009802 + f-3 : 0.008810 + 20 C s : 2.703833 s : 2.703833 + pz : 0.884222 p : 2.825561 + px : 1.031555 + py : 0.909785 + dz2 : 0.073482 d : 0.509140 + dxz : 0.106360 + dyz : 0.070766 + dx2y2 : 0.130696 + dxy : 0.127836 + f0 : 0.005890 f : 0.055677 + f+1 : 0.006472 + f-1 : 0.005931 + f+2 : 0.008339 + f-2 : 0.008096 + f+3 : 0.012419 + f-3 : 0.008530 + 21 C s : 2.689041 s : 2.689041 + pz : 0.979501 p : 2.813629 + px : 0.908787 + py : 0.925341 + dz2 : 0.122595 d : 0.494452 + dxz : 0.115911 + dyz : 0.115025 + dx2y2 : 0.070218 + dxy : 0.070703 + f0 : 0.009249 f : 0.053781 + f+1 : 0.010908 + f-1 : 0.009836 + f+2 : 0.005895 + f-2 : 0.007166 + f+3 : 0.005235 + f-3 : 0.005491 + 22 C s : 2.704194 s : 2.704194 + pz : 0.969579 p : 2.834386 + px : 0.873123 + py : 0.991684 + dz2 : 0.124874 d : 0.510871 + dxz : 0.074687 + dyz : 0.149274 + dx2y2 : 0.080305 + dxy : 0.081731 + f0 : 0.012456 f : 0.055630 + f+1 : 0.006742 + f-1 : 0.008014 + f+2 : 0.009774 + f-2 : 0.007454 + f+3 : 0.005896 + f-3 : 0.005294 + 23 C s : 2.693917 s : 2.693917 + pz : 0.936046 p : 2.825399 + px : 1.001069 + py : 0.888283 + dz2 : 0.126721 d : 0.493553 + dxz : 0.139982 + dyz : 0.070706 + dx2y2 : 0.078970 + dxy : 0.077175 + f0 : 0.006806 f : 0.053835 + f+1 : 0.016187 + f-1 : 0.005621 + f+2 : 0.006644 + f-2 : 0.007920 + f+3 : 0.005397 + f-3 : 0.005261 + 24 C s : 2.710175 s : 2.710175 + pz : 0.844786 p : 2.842787 + px : 0.991133 + py : 1.006868 + dz2 : 0.049334 d : 0.528069 + dxz : 0.075816 + dyz : 0.082553 + dx2y2 : 0.153710 + dxy : 0.166656 + f0 : 0.004140 f : 0.056142 + f+1 : 0.004279 + f-1 : 0.004526 + f+2 : 0.007195 + f-2 : 0.007801 + f+3 : 0.013844 + f-3 : 0.014357 + 25 C s : 2.762152 s : 2.762152 + pz : 1.032595 p : 2.917772 + px : 0.909191 + py : 0.975986 + dz2 : 0.130794 d : 0.384843 + dxz : 0.078846 + dyz : 0.094313 + dx2y2 : 0.050208 + dxy : 0.030682 + f0 : 0.009523 f : 0.042217 + f+1 : 0.005746 + f-1 : 0.007642 + f+2 : 0.007714 + f-2 : 0.007169 + f+3 : 0.002353 + f-3 : 0.002069 + 26 H s : 0.789227 s : 0.789227 + pz : 0.011165 p : 0.058373 + px : 0.014853 + py : 0.032355 + 27 C s : 2.695301 s : 2.695301 + pz : 0.869741 p : 2.821328 + px : 1.011776 + py : 0.939811 + dz2 : 0.042403 d : 0.494230 + dxz : 0.071155 + dyz : 0.061575 + dx2y2 : 0.167335 + dxy : 0.151763 + f0 : 0.004140 f : 0.054184 + f+1 : 0.004451 + f-1 : 0.004401 + f+2 : 0.005586 + f-2 : 0.007148 + f+3 : 0.019385 + f-3 : 0.009074 + 28 C s : 2.761807 s : 2.761807 + pz : 0.980562 p : 2.916207 + px : 0.914685 + py : 1.020960 + dz2 : 0.085380 d : 0.385987 + dxz : 0.033095 + dyz : 0.130336 + dx2y2 : 0.067388 + dxy : 0.069788 + f0 : 0.008035 f : 0.041999 + f+1 : 0.004151 + f-1 : 0.006645 + f+2 : 0.007535 + f-2 : 0.004949 + f+3 : 0.005813 + f-3 : 0.004871 + 29 H s : 0.787801 s : 0.787801 + pz : 0.028280 p : 0.058440 + px : 0.013363 + py : 0.016797 + 30 C s : 2.693651 s : 2.693651 + pz : 0.971532 p : 2.823895 + px : 0.887537 + py : 0.964826 + dz2 : 0.114584 d : 0.493744 + dxz : 0.067166 + dyz : 0.155691 + dx2y2 : 0.079080 + dxy : 0.077222 + f0 : 0.007764 f : 0.054256 + f+1 : 0.005546 + f-1 : 0.015166 + f+2 : 0.005920 + f-2 : 0.007912 + f+3 : 0.005386 + f-3 : 0.006561 + 31 C s : 2.692796 s : 2.692796 + pz : 0.871578 p : 2.826806 + px : 1.002048 + py : 0.953180 + dz2 : 0.040845 d : 0.498862 + dxz : 0.072050 + dyz : 0.067784 + dx2y2 : 0.161712 + dxy : 0.156472 + f0 : 0.004019 f : 0.054280 + f+1 : 0.004625 + f-1 : 0.004278 + f+2 : 0.005967 + f-2 : 0.007442 + f+3 : 0.012971 + f-3 : 0.014978 + 32 C s : 2.746216 s : 2.746216 + pz : 1.023812 p : 2.932914 + px : 0.950793 + py : 0.958309 + dz2 : 0.118216 d : 0.381699 + dxz : 0.095214 + dyz : 0.094543 + dx2y2 : 0.022527 + dxy : 0.051199 + f0 : 0.008386 f : 0.040680 + f+1 : 0.008972 + f-1 : 0.007314 + f+2 : 0.005601 + f-2 : 0.005411 + f+3 : 0.003023 + f-3 : 0.001973 + 33 H s : 0.785967 s : 0.785967 + pz : 0.012884 p : 0.059239 + px : 0.020893 + py : 0.025461 + 34 C s : 2.709170 s : 2.709170 + pz : 1.014835 p : 2.871070 + px : 0.914496 + py : 0.941739 + dz2 : 0.126276 d : 0.531493 + dxz : 0.124181 + dyz : 0.131929 + dx2y2 : 0.079002 + dxy : 0.070106 + f0 : 0.010021 f : 0.056897 + f+1 : 0.011403 + f-1 : 0.010962 + f+2 : 0.006488 + f-2 : 0.007265 + f+3 : 0.005179 + f-3 : 0.005579 + 35 C s : 2.749081 s : 2.749081 + pz : 0.981392 p : 2.911616 + px : 0.962215 + py : 0.968008 + dz2 : 0.107362 d : 0.376231 + dxz : 0.057273 + dyz : 0.073071 + dx2y2 : 0.069239 + dxy : 0.069286 + f0 : 0.005496 f : 0.041003 + f+1 : 0.006332 + f-1 : 0.006089 + f+2 : 0.006107 + f-2 : 0.006954 + f+3 : 0.004755 + f-3 : 0.005268 + 36 H s : 0.779563 s : 0.779563 + pz : 0.033127 p : 0.059649 + px : 0.012451 + py : 0.014071 + 37 C s : 2.711665 s : 2.711665 + pz : 0.989206 p : 2.845971 + px : 0.958422 + py : 0.898343 + dz2 : 0.119416 d : 0.521138 + dxz : 0.142671 + dyz : 0.096376 + dx2y2 : 0.085861 + dxy : 0.076814 + f0 : 0.011974 f : 0.056372 + f+1 : 0.009727 + f-1 : 0.006591 + f+2 : 0.005991 + f-2 : 0.010554 + f+3 : 0.006293 + f-3 : 0.005242 + 38 C s : 2.767309 s : 2.767309 + pz : 1.014335 p : 2.945643 + px : 0.905353 + py : 1.025956 + dz2 : 0.131943 d : 0.549543 + dxz : 0.073408 + dyz : 0.194214 + dx2y2 : 0.074053 + dxy : 0.075925 + f0 : 0.011417 f : 0.051870 + f+1 : 0.005490 + f-1 : 0.011387 + f+2 : 0.008757 + f-2 : 0.005092 + f+3 : 0.004916 + f-3 : 0.004813 + 39 C s : 2.703877 s : 2.703877 + pz : 0.987568 p : 2.847647 + px : 0.921024 + py : 0.939055 + dz2 : 0.133154 d : 0.523884 + dxz : 0.111291 + dyz : 0.123901 + dx2y2 : 0.082575 + dxy : 0.072964 + f0 : 0.009454 f : 0.055802 + f+1 : 0.010998 + f-1 : 0.009845 + f+2 : 0.007612 + f-2 : 0.008175 + f+3 : 0.004661 + f-3 : 0.005056 + 40 C s : 2.820704 s : 2.820704 + pz : 1.064061 p : 3.165869 + px : 1.051452 + py : 1.050356 + dz2 : 0.039288 d : 0.246962 + dxz : 0.032489 + dyz : 0.064589 + dx2y2 : 0.056962 + dxy : 0.053635 + f0 : 0.002226 f : 0.024378 + f+1 : 0.004188 + f-1 : 0.003361 + f+2 : 0.002769 + f-2 : 0.003329 + f+3 : 0.003097 + f-3 : 0.005409 + 41 H s : 0.797448 s : 0.797448 + pz : 0.024695 p : 0.062628 + px : 0.013354 + py : 0.024579 + 42 H s : 0.803724 s : 0.803724 + pz : 0.014377 p : 0.060557 + px : 0.028961 + py : 0.017219 + 43 H s : 0.795278 s : 0.795278 + pz : 0.030694 p : 0.062886 + px : 0.015326 + py : 0.016866 + 44 C s : 2.767738 s : 2.767738 + pz : 0.927451 p : 2.938786 + px : 1.002936 + py : 1.008399 + dz2 : 0.062275 d : 0.544455 + dxz : 0.096777 + dyz : 0.068199 + dx2y2 : 0.170448 + dxy : 0.146756 + f0 : 0.004142 f : 0.051143 + f+1 : 0.005229 + f-1 : 0.004563 + f+2 : 0.007878 + f-2 : 0.006507 + f+3 : 0.008122 + f-3 : 0.014702 + 45 C s : 2.818014 s : 2.818014 + pz : 1.027385 p : 3.158611 + px : 1.069487 + py : 1.061739 + dz2 : 0.060602 d : 0.247540 + dxz : 0.057422 + dyz : 0.068867 + dx2y2 : 0.020230 + dxy : 0.040420 + f0 : 0.005196 f : 0.024529 + f+1 : 0.005610 + f-1 : 0.004624 + f+2 : 0.003610 + f-2 : 0.002272 + f+3 : 0.002104 + f-3 : 0.001113 + 46 H s : 0.812084 s : 0.812084 + pz : 0.012303 p : 0.060127 + px : 0.021527 + py : 0.026296 + 47 H s : 0.798670 s : 0.798670 + pz : 0.014287 p : 0.061243 + px : 0.032300 + py : 0.014655 + 48 H s : 0.797255 s : 0.797255 + pz : 0.019734 p : 0.063018 + px : 0.015332 + py : 0.027952 + 49 C s : 2.710480 s : 2.710480 + pz : 0.832037 p : 2.837087 + px : 0.992836 + py : 1.012214 + dz2 : 0.037074 d : 0.521519 + dxz : 0.076748 + dyz : 0.078313 + dx2y2 : 0.161575 + dxy : 0.167809 + f0 : 0.003965 f : 0.056463 + f+1 : 0.004153 + f-1 : 0.004369 + f+2 : 0.007213 + f-2 : 0.007004 + f+3 : 0.020854 + f-3 : 0.008905 + 50 C s : 2.709003 s : 2.709003 + pz : 1.007333 p : 2.829516 + px : 0.914208 + py : 0.907975 + dz2 : 0.133799 d : 0.523135 + dxz : 0.121634 + dyz : 0.120182 + dx2y2 : 0.077868 + dxy : 0.069653 + f0 : 0.009200 f : 0.055864 + f+1 : 0.011951 + f-1 : 0.009981 + f+2 : 0.007558 + f-2 : 0.007169 + f+3 : 0.005091 + f-3 : 0.004915 + 51 C s : 2.761560 s : 2.761560 + pz : 0.935113 p : 2.911304 + px : 1.002909 + py : 0.973282 + dz2 : 0.041991 d : 0.383860 + dxz : 0.091358 + dyz : 0.052183 + dx2y2 : 0.085452 + dxy : 0.112876 + f0 : 0.005184 f : 0.042090 + f+1 : 0.002956 + f-1 : 0.005266 + f+2 : 0.006557 + f-2 : 0.006226 + f+3 : 0.008140 + f-3 : 0.007761 + 52 H s : 0.785885 s : 0.785885 + pz : 0.019392 p : 0.058515 + px : 0.021698 + py : 0.017426 + 53 C s : 2.763073 s : 2.763073 + pz : 1.043366 p : 2.917038 + px : 0.889092 + py : 0.984581 + dz2 : 0.131436 d : 0.381912 + dxz : 0.074069 + dyz : 0.110336 + dx2y2 : 0.051247 + dxy : 0.014824 + f0 : 0.010507 f : 0.041831 + f+1 : 0.004276 + f-1 : 0.009961 + f+2 : 0.006646 + f-2 : 0.006631 + f+3 : 0.000990 + f-3 : 0.002821 + 54 H s : 0.789234 s : 0.789234 + pz : 0.011718 p : 0.058394 + px : 0.013601 + py : 0.033075 + 55 C s : 2.756191 s : 2.756191 + pz : 0.919696 p : 2.926731 + px : 0.988363 + py : 1.018672 + dz2 : 0.031388 d : 0.378988 + dxz : 0.026110 + dyz : 0.061135 + dx2y2 : 0.123030 + dxy : 0.137325 + f0 : 0.002939 f : 0.041309 + f+1 : 0.003530 + f-1 : 0.004030 + f+2 : 0.005166 + f-2 : 0.004086 + f+3 : 0.013731 + f-3 : 0.007826 + 56 H s : 0.794216 s : 0.794216 + pz : 0.014354 p : 0.058500 + px : 0.029334 + py : 0.014813 + 57 C s : 2.769339 s : 2.769339 + pz : 1.003876 p : 2.951332 + px : 0.912377 + py : 1.035080 + dz2 : 0.078224 d : 0.384546 + dxz : 0.053791 + dyz : 0.133188 + dx2y2 : 0.055029 + dxy : 0.064314 + f0 : 0.009490 f : 0.042650 + f+1 : 0.005429 + f-1 : 0.006417 + f+2 : 0.006289 + f-2 : 0.004496 + f+3 : 0.004967 + f-3 : 0.005561 + 58 H s : 0.797240 s : 0.797240 + pz : 0.025283 p : 0.058429 + px : 0.016899 + py : 0.016247 + 59 C s : 2.701716 s : 2.701716 + pz : 0.872033 p : 2.833928 + px : 1.027646 + py : 0.934250 + dz2 : 0.058988 d : 0.506723 + dxz : 0.097372 + dyz : 0.067330 + dx2y2 : 0.138455 + dxy : 0.144577 + f0 : 0.004903 f : 0.055442 + f+1 : 0.005435 + f-1 : 0.005711 + f+2 : 0.009480 + f-2 : 0.005864 + f+3 : 0.008263 + f-3 : 0.015786 + 60 C s : 2.709381 s : 2.709381 + pz : 1.035060 p : 2.873663 + px : 0.855617 + py : 0.982986 + dz2 : 0.130560 d : 0.530662 + dxz : 0.094483 + dyz : 0.162787 + dx2y2 : 0.068027 + dxy : 0.074805 + f0 : 0.007311 f : 0.056834 + f+1 : 0.007728 + f-1 : 0.018928 + f+2 : 0.006263 + f-2 : 0.006161 + f+3 : 0.005334 + f-3 : 0.005108 + 61 C s : 2.712359 s : 2.712359 + pz : 1.012849 p : 2.845563 + px : 0.979666 + py : 0.853048 + dz2 : 0.129968 d : 0.521202 + dxz : 0.156968 + dyz : 0.079863 + dx2y2 : 0.076370 + dxy : 0.078032 + f0 : 0.007635 f : 0.056384 + f+1 : 0.018212 + f-1 : 0.005899 + f+2 : 0.006128 + f-2 : 0.007231 + f+3 : 0.006032 + f-3 : 0.005248 + 62 C s : 2.817925 s : 2.817925 + pz : 1.074360 p : 3.167827 + px : 1.044916 + py : 1.048551 + dz2 : 0.033536 d : 0.250951 + dxz : 0.018545 + dyz : 0.078819 + dx2y2 : 0.068935 + dxy : 0.051115 + f0 : 0.001922 f : 0.024693 + f+1 : 0.002772 + f-1 : 0.003937 + f+2 : 0.002511 + f-2 : 0.003352 + f+3 : 0.003863 + f-3 : 0.006336 + 63 H s : 0.804256 s : 0.804256 + pz : 0.027069 p : 0.060614 + px : 0.013572 + py : 0.019973 + 64 H s : 0.801721 s : 0.801721 + pz : 0.013551 p : 0.062739 + px : 0.032107 + py : 0.017081 + 65 H s : 0.799102 s : 0.799102 + pz : 0.029250 p : 0.062564 + px : 0.013032 + py : 0.020281 + 66 C s : 2.756268 s : 2.756268 + pz : 1.018705 p : 2.922545 + px : 0.967593 + py : 0.936247 + dz2 : 0.124817 d : 0.377855 + dxz : 0.092858 + dyz : 0.073122 + dx2y2 : 0.030429 + dxy : 0.056629 + f0 : 0.008711 f : 0.041459 + f+1 : 0.008630 + f-1 : 0.005216 + f+2 : 0.006496 + f-2 : 0.007477 + f+3 : 0.001526 + f-3 : 0.003403 + 67 H s : 0.793115 s : 0.793115 + pz : 0.011396 p : 0.058379 + px : 0.027858 + py : 0.019125 + 68 C s : 2.703541 s : 2.703541 + pz : 0.850765 p : 2.821890 + px : 1.022105 + py : 0.949019 + dz2 : 0.051796 d : 0.508920 + dxz : 0.084520 + dyz : 0.070059 + dx2y2 : 0.147698 + dxy : 0.154848 + f0 : 0.004523 f : 0.055744 + f+1 : 0.004791 + f-1 : 0.005453 + f+2 : 0.009133 + f-2 : 0.005811 + f+3 : 0.008237 + f-3 : 0.017796 + 69 C s : 2.712533 s : 2.712533 + pz : 0.972827 p : 2.843580 + px : 0.851143 + py : 1.019609 + dz2 : 0.127424 d : 0.521389 + dxz : 0.071526 + dyz : 0.151989 + dx2y2 : 0.084047 + dxy : 0.086403 + f0 : 0.007849 f : 0.056178 + f+1 : 0.004506 + f-1 : 0.016426 + f+2 : 0.007054 + f-2 : 0.008748 + f+3 : 0.005054 + f-3 : 0.006541 + 70 C s : 2.709979 s : 2.709979 + pz : 0.962493 p : 2.845166 + px : 0.878951 + py : 1.003722 + dz2 : 0.127077 d : 0.523492 + dxz : 0.079701 + dyz : 0.142525 + dx2y2 : 0.088939 + dxy : 0.085249 + f0 : 0.008223 f : 0.056379 + f+1 : 0.005015 + f-1 : 0.015257 + f+2 : 0.006612 + f-2 : 0.009243 + f+3 : 0.005821 + f-3 : 0.006206 + 71 C s : 2.712534 s : 2.712534 + pz : 1.004677 p : 2.847816 + px : 0.957601 + py : 0.885538 + dz2 : 0.130570 d : 0.522177 + dxz : 0.134878 + dyz : 0.090929 + dx2y2 : 0.081925 + dxy : 0.083875 + f0 : 0.011529 f : 0.056412 + f+1 : 0.009929 + f-1 : 0.005816 + f+2 : 0.007547 + f-2 : 0.010455 + f+3 : 0.006269 + f-3 : 0.004868 + 72 C s : 2.712158 s : 2.712158 + pz : 0.839409 p : 2.842385 + px : 0.986581 + py : 1.016394 + dz2 : 0.040256 d : 0.521906 + dxz : 0.075507 + dyz : 0.078886 + dx2y2 : 0.163099 + dxy : 0.164158 + f0 : 0.004017 f : 0.056448 + f+1 : 0.004355 + f-1 : 0.004278 + f+2 : 0.006968 + f-2 : 0.007374 + f+3 : 0.020176 + f-3 : 0.009280 + 73 C s : 2.768567 s : 2.768567 + pz : 0.965498 p : 2.945282 + px : 0.989335 + py : 0.990450 + dz2 : 0.081862 d : 0.385708 + dxz : 0.054283 + dyz : 0.066418 + dx2y2 : 0.098386 + dxy : 0.084759 + f0 : 0.003554 f : 0.043060 + f+1 : 0.006176 + f-1 : 0.005570 + f+2 : 0.007245 + f-2 : 0.007267 + f+3 : 0.007034 + f-3 : 0.006215 + 74 H s : 0.795805 s : 0.795805 + pz : 0.012404 p : 0.058277 + px : 0.031626 + py : 0.014248 + 75 C s : 2.746643 s : 2.746643 + pz : 0.979239 p : 2.927220 + px : 0.932998 + py : 1.014982 + dz2 : 0.120971 d : 0.379771 + dxz : 0.024741 + dyz : 0.090060 + dx2y2 : 0.072034 + dxy : 0.071964 + f0 : 0.004259 f : 0.040753 + f+1 : 0.001992 + f-1 : 0.011596 + f+2 : 0.006772 + f-2 : 0.006831 + f+3 : 0.005144 + f-3 : 0.004158 + 76 H s : 0.782133 s : 0.782133 + pz : 0.033781 p : 0.058752 + px : 0.013899 + py : 0.011071 + 77 C s : 2.756382 s : 2.756382 + pz : 0.921621 p : 2.927585 + px : 0.995013 + py : 1.010951 + dz2 : 0.028392 d : 0.377975 + dxz : 0.035948 + dyz : 0.053575 + dx2y2 : 0.109676 + dxy : 0.150385 + f0 : 0.003095 f : 0.041350 + f+1 : 0.003257 + f-1 : 0.004106 + f+2 : 0.006187 + f-2 : 0.003038 + f+3 : 0.013804 + f-3 : 0.007862 + 78 H s : 0.795039 s : 0.795039 + pz : 0.014876 p : 0.058354 + px : 0.026382 + py : 0.017095 + 79 C s : 2.692076 s : 2.692076 + pz : 0.987258 p : 2.828638 + px : 0.894645 + py : 0.946735 + dz2 : 0.119804 d : 0.494761 + dxz : 0.079718 + dyz : 0.136234 + dx2y2 : 0.075296 + dxy : 0.083709 + f0 : 0.008105 f : 0.054390 + f+1 : 0.005500 + f-1 : 0.013663 + f+2 : 0.006338 + f-2 : 0.008948 + f+3 : 0.005685 + f-3 : 0.006150 + 80 C s : 2.717101 s : 2.717101 + pz : 0.981770 p : 2.872627 + px : 1.006503 + py : 0.884354 + dz2 : 0.127504 d : 0.528149 + dxz : 0.139765 + dyz : 0.095181 + dx2y2 : 0.085222 + dxy : 0.080478 + f0 : 0.012101 f : 0.057282 + f+1 : 0.010592 + f-1 : 0.005767 + f+2 : 0.006903 + f-2 : 0.010662 + f+3 : 0.005966 + f-3 : 0.005291 + 81 C s : 2.749407 s : 2.749407 + pz : 1.019529 p : 2.919117 + px : 0.919446 + py : 0.980142 + dz2 : 0.098857 d : 0.378782 + dxz : 0.070322 + dyz : 0.136411 + dx2y2 : 0.039414 + dxy : 0.033777 + f0 : 0.007161 f : 0.040825 + f+1 : 0.006854 + f-1 : 0.012695 + f+2 : 0.003626 + f-2 : 0.003698 + f+3 : 0.003566 + f-3 : 0.003224 + 82 H s : 0.789133 s : 0.789133 + pz : 0.016664 p : 0.058953 + px : 0.015719 + py : 0.026570 + 83 C s : 2.760879 s : 2.760879 + pz : 0.939386 p : 2.915499 + px : 1.029812 + py : 0.946300 + dz2 : 0.042178 d : 0.385447 + dxz : 0.094134 + dyz : 0.053108 + dx2y2 : 0.104072 + dxy : 0.091955 + f0 : 0.004925 f : 0.042212 + f+1 : 0.005865 + f-1 : 0.002858 + f+2 : 0.006812 + f-2 : 0.005885 + f+3 : 0.009458 + f-3 : 0.006409 + 84 H s : 0.787610 s : 0.787610 + pz : 0.021116 p : 0.058452 + px : 0.011940 + py : 0.025396 + 85 C s : 2.689909 s : 2.689909 + pz : 0.993523 p : 2.812761 + px : 0.868928 + py : 0.950309 + dz2 : 0.129217 d : 0.495519 + dxz : 0.081170 + dyz : 0.148738 + dx2y2 : 0.067954 + dxy : 0.068440 + f0 : 0.007270 f : 0.053792 + f+1 : 0.007320 + f-1 : 0.017368 + f+2 : 0.005817 + f-2 : 0.005556 + f+3 : 0.005213 + f-3 : 0.005249 + 86 C s : 2.758654 s : 2.758654 + pz : 0.999532 p : 2.926859 + px : 0.938573 + py : 0.988754 + dz2 : 0.077100 d : 0.379147 + dxz : 0.060194 + dyz : 0.134325 + dx2y2 : 0.061878 + dxy : 0.045650 + f0 : 0.007537 f : 0.041404 + f+1 : 0.005741 + f-1 : 0.008679 + f+2 : 0.004122 + f-2 : 0.005826 + f+3 : 0.004089 + f-3 : 0.005410 + 87 H s : 0.784245 s : 0.784245 + pz : 0.021191 p : 0.060338 + px : 0.013513 + py : 0.025634 + 88 C s : 2.755714 s : 2.755714 + pz : 0.971715 p : 2.921439 + px : 0.929631 + py : 1.020093 + dz2 : 0.091498 d : 0.377617 + dxz : 0.045805 + dyz : 0.090677 + dx2y2 : 0.076566 + dxy : 0.073072 + f0 : 0.004269 f : 0.041315 + f+1 : 0.003051 + f-1 : 0.009998 + f+2 : 0.005343 + f-2 : 0.007421 + f+3 : 0.005379 + f-3 : 0.005854 + 89 H s : 0.795103 s : 0.795103 + pz : 0.029962 p : 0.058461 + px : 0.017399 + py : 0.011101 + 90 C s : 2.711680 s : 2.711680 + pz : 0.996507 p : 2.845998 + px : 0.851542 + py : 0.997949 + dz2 : 0.126057 d : 0.522593 + dxz : 0.075569 + dyz : 0.157268 + dx2y2 : 0.076226 + dxy : 0.087472 + f0 : 0.007701 f : 0.056500 + f+1 : 0.005205 + f-1 : 0.016904 + f+2 : 0.006253 + f-2 : 0.008488 + f+3 : 0.005846 + f-3 : 0.006104 + 91 C s : 2.710009 s : 2.710009 + pz : 1.009318 p : 2.838959 + px : 0.973152 + py : 0.856489 + dz2 : 0.125946 d : 0.522566 + dxz : 0.157462 + dyz : 0.087589 + dx2y2 : 0.078283 + dxy : 0.073285 + f0 : 0.007628 f : 0.056180 + f+1 : 0.017680 + f-1 : 0.006864 + f+2 : 0.005511 + f-2 : 0.007321 + f+3 : 0.005752 + f-3 : 0.005424 + 92 C s : 2.710836 s : 2.710836 + pz : 0.850000 p : 2.846749 + px : 0.977724 + py : 1.019025 + dz2 : 0.050086 d : 0.524334 + dxz : 0.077851 + dyz : 0.082876 + dx2y2 : 0.161069 + dxy : 0.152452 + f0 : 0.004027 f : 0.056522 + f+1 : 0.004955 + f-1 : 0.004934 + f+2 : 0.005986 + f-2 : 0.008799 + f+3 : 0.012481 + f-3 : 0.015340 + 93 C s : 2.703930 s : 2.703930 + pz : 1.007621 p : 2.838733 + px : 0.853914 + py : 0.977199 + dz2 : 0.131403 d : 0.523468 + dxz : 0.089142 + dyz : 0.158595 + dx2y2 : 0.074404 + dxy : 0.069924 + f0 : 0.007188 f : 0.055776 + f+1 : 0.007604 + f-1 : 0.018508 + f+2 : 0.005857 + f-2 : 0.006129 + f+3 : 0.004977 + f-3 : 0.005514 + 94 C s : 2.757250 s : 2.757250 + pz : 0.989622 p : 2.929597 + px : 0.985817 + py : 0.954158 + dz2 : 0.073309 d : 0.378463 + dxz : 0.131229 + dyz : 0.057754 + dx2y2 : 0.063297 + dxy : 0.052875 + f0 : 0.008523 f : 0.041281 + f+1 : 0.006677 + f-1 : 0.005325 + f+2 : 0.003945 + f-2 : 0.006647 + f+3 : 0.005703 + f-3 : 0.004462 + 95 H s : 0.793298 s : 0.793298 + pz : 0.023510 p : 0.058485 + px : 0.021745 + py : 0.013230 + 96 C s : 2.717497 s : 2.717497 + pz : 1.017750 p : 2.871186 + px : 0.874824 + py : 0.978612 + dz2 : 0.127265 d : 0.529018 + dxz : 0.082704 + dyz : 0.146492 + dx2y2 : 0.084866 + dxy : 0.087691 + f0 : 0.008656 f : 0.057264 + f+1 : 0.005569 + f-1 : 0.014615 + f+2 : 0.006691 + f-2 : 0.009468 + f+3 : 0.005704 + f-3 : 0.006561 + 97 C s : 2.818763 s : 2.818763 + pz : 1.035488 p : 3.166950 + px : 1.063382 + py : 1.068080 + dz2 : 0.056821 d : 0.252123 + dxz : 0.044743 + dyz : 0.083028 + dx2y2 : 0.054464 + dxy : 0.013067 + f0 : 0.005789 f : 0.024667 + f+1 : 0.005232 + f-1 : 0.002943 + f+2 : 0.002393 + f-2 : 0.004632 + f+3 : 0.002839 + f-3 : 0.000838 + 98 H s : 0.800881 s : 0.800881 + pz : 0.016757 p : 0.061838 + px : 0.015730 + py : 0.029351 + 99 H s : 0.813554 s : 0.813554 + pz : 0.018949 p : 0.063666 + px : 0.016265 + py : 0.028452 +100 H s : 0.807548 s : 0.807548 + pz : 0.012857 p : 0.061034 + px : 0.034349 + py : 0.013828 +101 C s : 2.754325 s : 2.754325 + pz : 0.910752 p : 2.920449 + px : 0.988328 + py : 1.021369 + dz2 : 0.030394 d : 0.375929 + dxz : 0.029281 + dyz : 0.066243 + dx2y2 : 0.142487 + dxy : 0.107524 + f0 : 0.003438 f : 0.041240 + f+1 : 0.002503 + f-1 : 0.004645 + f+2 : 0.003230 + f-2 : 0.006430 + f+3 : 0.010444 + f-3 : 0.010549 +102 H s : 0.774663 s : 0.774663 + pz : 0.015115 p : 0.061753 + px : 0.034822 + py : 0.011815 +103 C s : 2.818097 s : 2.818097 + pz : 1.069720 p : 3.161469 + px : 1.033169 + py : 1.058581 + dz2 : 0.029573 d : 0.250945 + dxz : 0.038680 + dyz : 0.063387 + dx2y2 : 0.053173 + dxy : 0.066133 + f0 : 0.002266 f : 0.024672 + f+1 : 0.003150 + f-1 : 0.003288 + f+2 : 0.003326 + f-2 : 0.002574 + f+3 : 0.005549 + f-3 : 0.004520 +104 H s : 0.799032 s : 0.799032 + pz : 0.027035 p : 0.064091 + px : 0.012884 + py : 0.024172 +105 H s : 0.806948 s : 0.806948 + pz : 0.028361 p : 0.060499 + px : 0.013664 + py : 0.018473 +106 H s : 0.801311 s : 0.801311 + pz : 0.014710 p : 0.061426 + px : 0.025686 + py : 0.021030 +107 C s : 2.821905 s : 2.821905 + pz : 1.051322 p : 3.163247 + px : 1.056113 + py : 1.055812 + dz2 : 0.045097 d : 0.247841 + dxz : 0.061295 + dyz : 0.052354 + dx2y2 : 0.025506 + dxy : 0.063589 + f0 : 0.004551 f : 0.024338 + f+1 : 0.004168 + f-1 : 0.002547 + f+2 : 0.003461 + f-2 : 0.003782 + f+3 : 0.003130 + f-3 : 0.002698 +108 H s : 0.800484 s : 0.800484 + pz : 0.016219 p : 0.060864 + px : 0.022572 + py : 0.022073 +109 H s : 0.803448 s : 0.803448 + pz : 0.025023 p : 0.060594 + px : 0.019762 + py : 0.015808 +110 H s : 0.811898 s : 0.811898 + pz : 0.016601 p : 0.060188 + px : 0.018121 + py : 0.025466 +111 C s : 2.706702 s : 2.706702 + pz : 0.989662 p : 2.834821 + px : 0.846514 + py : 0.998645 + dz2 : 0.138471 d : 0.522399 + dxz : 0.086327 + dyz : 0.149058 + dx2y2 : 0.073938 + dxy : 0.074604 + f0 : 0.006278 f : 0.055973 + f+1 : 0.007663 + f-1 : 0.018505 + f+2 : 0.006960 + f-2 : 0.006893 + f+3 : 0.005214 + f-3 : 0.004460 +112 C s : 2.821738 s : 2.821738 + pz : 1.075604 p : 3.161901 + px : 1.027989 + py : 1.058308 + dz2 : 0.038486 d : 0.249094 + dxz : 0.042667 + dyz : 0.045912 + dx2y2 : 0.052831 + dxy : 0.069198 + f0 : 0.003280 f : 0.024529 + f+1 : 0.002673 + f-1 : 0.001939 + f+2 : 0.004220 + f-2 : 0.002577 + f+3 : 0.005687 + f-3 : 0.004155 +113 H s : 0.804184 s : 0.804184 + pz : 0.021556 p : 0.061039 + px : 0.012406 + py : 0.027077 +114 H s : 0.803910 s : 0.803910 + pz : 0.033163 p : 0.061435 + px : 0.012770 + py : 0.015502 +115 H s : 0.814048 s : 0.814048 + pz : 0.014690 p : 0.059926 + px : 0.022822 + py : 0.022414 +116 C s : 2.826747 s : 2.826747 + pz : 1.075032 p : 3.172300 + px : 1.065275 + py : 1.031993 + dz2 : 0.044840 d : 0.251355 + dxz : 0.019496 + dyz : 0.066427 + dx2y2 : 0.048776 + dxy : 0.071816 + f0 : 0.002764 f : 0.024372 + f+1 : 0.002288 + f-1 : 0.003118 + f+2 : 0.003108 + f-2 : 0.003730 + f+3 : 0.005374 + f-3 : 0.003990 +117 H s : 0.806968 s : 0.806968 + pz : 0.031800 p : 0.060406 + px : 0.015426 + py : 0.013180 +118 H s : 0.810692 s : 0.810692 + pz : 0.021952 p : 0.060578 + px : 0.020474 + py : 0.018152 +119 H s : 0.814212 s : 0.814212 + pz : 0.013553 p : 0.060028 + px : 0.032523 + py : 0.013953 +120 C s : 2.820854 s : 2.820854 + pz : 1.029725 p : 3.168219 + px : 1.068364 + py : 1.070129 + dz2 : 0.062918 d : 0.249609 + dxz : 0.050222 + dyz : 0.069261 + dx2y2 : 0.052020 + dxy : 0.015188 + f0 : 0.004947 f : 0.024442 + f+1 : 0.005086 + f-1 : 0.004327 + f+2 : 0.001931 + f-2 : 0.004553 + f+3 : 0.001560 + f-3 : 0.002037 +121 H s : 0.806821 s : 0.806821 + pz : 0.012716 p : 0.060578 + px : 0.032992 + py : 0.014870 +122 H s : 0.800631 s : 0.800631 + pz : 0.021307 p : 0.061974 + px : 0.018593 + py : 0.022074 +123 H s : 0.801563 s : 0.801563 + pz : 0.014184 p : 0.061774 + px : 0.013439 + py : 0.034152 +124 C s : 2.717936 s : 2.717936 + pz : 1.009449 p : 2.879838 + px : 0.864722 + py : 1.005667 + dz2 : 0.121636 d : 0.530080 + dxz : 0.078929 + dyz : 0.166898 + dx2y2 : 0.079917 + dxy : 0.082699 + f0 : 0.008357 f : 0.057202 + f+1 : 0.005812 + f-1 : 0.016561 + f+2 : 0.005864 + f-2 : 0.008548 + f+3 : 0.005580 + f-3 : 0.006481 +125 C s : 2.757179 s : 2.757179 + pz : 1.016665 p : 2.928377 + px : 0.922884 + py : 0.988828 + dz2 : 0.105248 d : 0.379162 + dxz : 0.062020 + dyz : 0.122893 + dx2y2 : 0.049827 + dxy : 0.039173 + f0 : 0.007071 f : 0.041305 + f+1 : 0.004955 + f-1 : 0.011828 + f+2 : 0.005134 + f-2 : 0.005826 + f+3 : 0.003091 + f-3 : 0.003399 +126 H s : 0.789058 s : 0.789058 + pz : 0.014152 p : 0.059302 + px : 0.015512 + py : 0.029639 +127 C s : 2.717643 s : 2.717643 + pz : 0.849273 p : 2.881025 + px : 1.052700 + py : 0.979053 + dz2 : 0.039418 d : 0.529165 + dxz : 0.086830 + dyz : 0.071136 + dx2y2 : 0.175587 + dxy : 0.156195 + f0 : 0.003864 f : 0.057201 + f+1 : 0.004624 + f-1 : 0.004456 + f+2 : 0.005920 + f-2 : 0.008207 + f+3 : 0.021000 + f-3 : 0.009129 +128 C s : 2.763086 s : 2.763086 + pz : 0.986110 p : 2.920397 + px : 0.892870 + py : 1.041417 + dz2 : 0.103197 d : 0.382229 + dxz : 0.019753 + dyz : 0.124547 + dx2y2 : 0.063897 + dxy : 0.070835 + f0 : 0.007570 f : 0.041917 + f+1 : 0.002020 + f-1 : 0.009232 + f+2 : 0.007921 + f-2 : 0.005315 + f+3 : 0.004709 + f-3 : 0.005149 +129 H s : 0.789751 s : 0.789751 + pz : 0.031147 p : 0.058450 + px : 0.013944 + py : 0.013359 +130 C s : 2.715686 s : 2.715686 + pz : 0.847611 p : 2.869401 + px : 1.036465 + py : 0.985324 + dz2 : 0.044345 d : 0.531956 + dxz : 0.084345 + dyz : 0.081075 + dx2y2 : 0.167499 + dxy : 0.154693 + f0 : 0.004134 f : 0.057548 + f+1 : 0.005181 + f-1 : 0.004484 + f+2 : 0.006348 + f-2 : 0.008668 + f+3 : 0.013656 + f-3 : 0.015076 +131 C s : 2.757666 s : 2.757666 + pz : 0.926978 p : 2.926644 + px : 1.003153 + py : 0.996513 + dz2 : 0.041989 d : 0.381723 + dxz : 0.048351 + dyz : 0.044662 + dx2y2 : 0.093081 + dxy : 0.153639 + f0 : 0.003003 f : 0.041471 + f+1 : 0.003973 + f-1 : 0.004056 + f+2 : 0.006903 + f-2 : 0.003622 + f+3 : 0.009556 + f-3 : 0.010358 +132 H s : 0.796326 s : 0.796326 + pz : 0.014035 p : 0.058450 + px : 0.021923 + py : 0.022493 +133 C s : 2.770166 s : 2.770166 + pz : 1.021977 p : 2.947498 + px : 0.892415 + py : 1.033106 + dz2 : 0.081556 d : 0.384876 + dxz : 0.041624 + dyz : 0.163094 + dx2y2 : 0.046719 + dxy : 0.051882 + f0 : 0.009615 f : 0.042386 + f+1 : 0.005648 + f-1 : 0.009121 + f+2 : 0.006873 + f-2 : 0.001523 + f+3 : 0.005041 + f-3 : 0.004565 +134 H s : 0.797312 s : 0.797312 + pz : 0.023783 p : 0.058271 + px : 0.013613 + py : 0.020876 +135 C s : 2.710552 s : 2.710552 + pz : 0.978691 p : 2.846957 + px : 0.879961 + py : 0.988305 + dz2 : 0.119968 d : 0.522487 + dxz : 0.081492 + dyz : 0.151654 + dx2y2 : 0.085033 + dxy : 0.084340 + f0 : 0.009432 f : 0.056563 + f+1 : 0.005831 + f-1 : 0.013612 + f+2 : 0.005435 + f-2 : 0.009615 + f+3 : 0.005945 + f-3 : 0.006695 +136 C s : 2.822719 s : 2.822719 + pz : 1.057939 p : 3.163653 + px : 1.068683 + py : 1.037032 + dz2 : 0.025989 d : 0.247425 + dxz : 0.062761 + dyz : 0.062114 + dx2y2 : 0.038293 + dxy : 0.058268 + f0 : 0.003416 f : 0.024284 + f+1 : 0.001932 + f-1 : 0.005244 + f+2 : 0.002743 + f-2 : 0.003539 + f+3 : 0.002763 + f-3 : 0.004648 +137 H s : 0.804252 s : 0.804252 + pz : 0.023512 p : 0.060609 + px : 0.022970 + py : 0.014127 +138 H s : 0.801514 s : 0.801514 + pz : 0.017804 p : 0.060639 + px : 0.025826 + py : 0.017010 +139 H s : 0.810441 s : 0.810441 + pz : 0.021362 p : 0.060275 + px : 0.017079 + py : 0.021834 +140 C s : 2.821339 s : 2.821339 + pz : 1.065762 p : 3.164069 + px : 1.036531 + py : 1.061776 + dz2 : 0.026391 d : 0.249832 + dxz : 0.071421 + dyz : 0.039994 + dx2y2 : 0.061466 + dxy : 0.050560 + f0 : 0.003230 f : 0.024615 + f+1 : 0.004004 + f-1 : 0.001611 + f+2 : 0.002442 + f-2 : 0.004117 + f+3 : 0.005310 + f-3 : 0.003900 +141 H s : 0.805518 s : 0.805518 + pz : 0.020469 p : 0.060393 + px : 0.020561 + py : 0.019364 +142 H s : 0.810077 s : 0.810077 + pz : 0.030251 p : 0.060344 + px : 0.016357 + py : 0.013736 +143 H s : 0.804615 s : 0.804615 + pz : 0.018415 p : 0.062625 + px : 0.013582 + py : 0.030628 +144 C s : 2.757762 s : 2.757762 + pz : 0.970529 p : 2.931162 + px : 0.929264 + py : 1.031369 + dz2 : 0.096876 d : 0.379598 + dxz : 0.031320 + dyz : 0.100356 + dx2y2 : 0.075441 + dxy : 0.075604 + f0 : 0.003790 f : 0.041244 + f+1 : 0.002081 + f-1 : 0.011463 + f+2 : 0.005863 + f-2 : 0.007141 + f+3 : 0.004518 + f-3 : 0.006387 +145 H s : 0.793810 s : 0.793810 + pz : 0.030927 p : 0.058583 + px : 0.016809 + py : 0.010848 +146 C s : 2.820278 s : 2.820278 + pz : 1.058668 p : 3.169361 + px : 1.042918 + py : 1.067776 + dz2 : 0.033711 d : 0.251271 + dxz : 0.063833 + dyz : 0.057873 + dx2y2 : 0.066187 + dxy : 0.029667 + f0 : 0.003407 f : 0.024611 + f+1 : 0.005078 + f-1 : 0.002234 + f+2 : 0.004141 + f-2 : 0.002487 + f+3 : 0.002789 + f-3 : 0.004475 +147 H s : 0.805238 s : 0.805238 + pz : 0.026051 p : 0.063157 + px : 0.013091 + py : 0.024015 +148 H s : 0.804481 s : 0.804481 + pz : 0.022254 p : 0.063706 + px : 0.028123 + py : 0.013330 +149 H s : 0.808266 s : 0.808266 + pz : 0.016544 p : 0.060523 + px : 0.013082 + py : 0.030897 +150 C s : 2.822639 s : 2.822639 + pz : 1.046629 p : 3.165232 + px : 1.048231 + py : 1.070373 + dz2 : 0.044708 d : 0.251592 + dxz : 0.049988 + dyz : 0.076123 + dx2y2 : 0.049001 + dxy : 0.031771 + f0 : 0.005724 f : 0.024506 + f+1 : 0.004051 + f-1 : 0.001874 + f+2 : 0.003646 + f-2 : 0.004133 + f+3 : 0.002191 + f-3 : 0.002888 +151 H s : 0.804172 s : 0.804172 + pz : 0.018185 p : 0.061820 + px : 0.012968 + py : 0.030667 +152 H s : 0.809538 s : 0.809538 + pz : 0.015604 p : 0.060435 + px : 0.029600 + py : 0.015231 +153 H s : 0.805849 s : 0.805849 + pz : 0.022114 p : 0.060438 + px : 0.015193 + py : 0.023131 +154 C s : 2.822242 s : 2.822242 + pz : 1.047059 p : 3.167252 + px : 1.073050 + py : 1.047144 + dz2 : 0.064535 d : 0.250046 + dxz : 0.036185 + dyz : 0.048031 + dx2y2 : 0.043470 + dxy : 0.057825 + f0 : 0.002808 f : 0.024609 + f+1 : 0.003030 + f-1 : 0.004930 + f+2 : 0.002962 + f-2 : 0.004517 + f+3 : 0.003604 + f-3 : 0.002758 +155 H s : 0.805769 s : 0.805769 + pz : 0.013232 p : 0.060768 + px : 0.032680 + py : 0.014856 +156 H s : 0.812247 s : 0.812247 + pz : 0.029212 p : 0.060075 + px : 0.016965 + py : 0.013897 +157 H s : 0.809168 s : 0.809168 + pz : 0.017290 p : 0.062718 + px : 0.019314 + py : 0.026113 +158 C s : 2.822860 s : 2.822860 + pz : 1.059775 p : 3.166836 + px : 1.032591 + py : 1.074470 + dz2 : 0.048278 d : 0.249713 + dxz : 0.066150 + dyz : 0.026875 + dx2y2 : 0.072709 + dxy : 0.035702 + f0 : 0.002310 f : 0.024579 + f+1 : 0.004004 + f-1 : 0.003669 + f+2 : 0.003058 + f-2 : 0.003615 + f+3 : 0.003254 + f-3 : 0.004669 +159 H s : 0.808256 s : 0.808256 + pz : 0.013648 p : 0.063338 + px : 0.013116 + py : 0.036574 +160 H s : 0.805045 s : 0.805045 + pz : 0.030579 p : 0.060988 + px : 0.012753 + py : 0.017655 +161 H s : 0.813251 s : 0.813251 + pz : 0.020871 p : 0.060005 + px : 0.024618 + py : 0.014515 +162 C s : 2.817421 s : 2.817421 + pz : 1.045898 p : 3.157109 + px : 1.067189 + py : 1.044022 + dz2 : 0.076602 d : 0.246348 + dxz : 0.017252 + dyz : 0.042221 + dx2y2 : 0.063321 + dxy : 0.046951 + f0 : 0.002793 f : 0.024511 + f+1 : 0.002835 + f-1 : 0.003966 + f+2 : 0.003573 + f-2 : 0.004440 + f+3 : 0.004682 + f-3 : 0.002222 +163 H s : 0.796132 s : 0.796132 + pz : 0.015727 p : 0.063769 + px : 0.019076 + py : 0.028966 +164 H s : 0.799655 s : 0.799655 + pz : 0.013255 p : 0.061281 + px : 0.034596 + py : 0.013430 +165 H s : 0.810267 s : 0.810267 + pz : 0.032999 p : 0.060233 + px : 0.014441 + py : 0.012794 +166 C s : 2.753848 s : 2.753848 + pz : 1.016622 p : 2.920281 + px : 0.988965 + py : 0.914694 + dz2 : 0.103619 d : 0.377495 + dxz : 0.130354 + dyz : 0.063143 + dx2y2 : 0.039594 + dxy : 0.040784 + f0 : 0.007225 f : 0.041502 + f+1 : 0.013008 + f-1 : 0.005317 + f+2 : 0.004750 + f-2 : 0.004531 + f+3 : 0.002910 + f-3 : 0.003761 +167 H s : 0.785137 s : 0.785137 + pz : 0.015015 p : 0.060538 + px : 0.028945 + py : 0.016578 +168 C s : 2.819524 s : 2.819524 + pz : 1.020107 p : 3.161731 + px : 1.077819 + py : 1.063806 + dz2 : 0.057192 d : 0.245797 + dxz : 0.064949 + dyz : 0.069519 + dx2y2 : 0.030163 + dxy : 0.023975 + f0 : 0.005456 f : 0.024549 + f+1 : 0.005320 + f-1 : 0.005606 + f+2 : 0.002255 + f-2 : 0.002917 + f+3 : 0.001858 + f-3 : 0.001138 +169 H s : 0.812032 s : 0.812032 + pz : 0.014290 p : 0.060245 + px : 0.015073 + py : 0.030882 +170 H s : 0.798129 s : 0.798129 + pz : 0.014003 p : 0.061317 + px : 0.032714 + py : 0.014600 +171 H s : 0.798773 s : 0.798773 + pz : 0.015364 p : 0.062426 + px : 0.022015 + py : 0.025047 +172 C s : 2.756390 s : 2.756390 + pz : 1.009005 p : 2.930743 + px : 0.987907 + py : 0.933831 + dz2 : 0.089422 d : 0.379380 + dxz : 0.141472 + dyz : 0.060350 + dx2y2 : 0.054037 + dxy : 0.034099 + f0 : 0.007092 f : 0.041332 + f+1 : 0.011780 + f-1 : 0.006147 + f+2 : 0.004148 + f-2 : 0.004178 + f+3 : 0.004554 + f-3 : 0.003433 +173 H s : 0.796114 s : 0.796114 + pz : 0.017171 p : 0.058409 + px : 0.026888 + py : 0.014350 +174 C s : 2.762300 s : 2.762300 + pz : 0.905074 p : 2.911058 + px : 1.025764 + py : 0.980220 + dz2 : 0.029112 d : 0.383390 + dxz : 0.076583 + dyz : 0.040317 + dx2y2 : 0.108609 + dxy : 0.128769 + f0 : 0.003904 f : 0.041947 + f+1 : 0.004315 + f-1 : 0.003121 + f+2 : 0.006918 + f-2 : 0.004139 + f+3 : 0.006950 + f-3 : 0.012602 +175 H s : 0.785515 s : 0.785515 + pz : 0.016712 p : 0.058520 + px : 0.014838 + py : 0.026970 +176 C s : 2.761471 s : 2.761471 + pz : 0.921009 p : 2.921312 + px : 1.017756 + py : 0.982547 + dz2 : 0.034337 d : 0.385938 + dxz : 0.079932 + dyz : 0.041523 + dx2y2 : 0.097631 + dxy : 0.132515 + f0 : 0.004216 f : 0.042191 + f+1 : 0.003665 + f-1 : 0.003739 + f+2 : 0.007746 + f-2 : 0.004008 + f+3 : 0.006616 + f-3 : 0.012201 +177 H s : 0.788368 s : 0.788368 + pz : 0.016698 p : 0.058523 + px : 0.017161 + py : 0.024665 +178 C s : 2.820062 s : 2.820062 + pz : 1.070136 p : 3.159484 + px : 1.027178 + py : 1.062171 + dz2 : 0.049284 d : 0.248974 + dxz : 0.047676 + dyz : 0.032018 + dx2y2 : 0.038972 + dxy : 0.081024 + f0 : 0.002514 f : 0.024597 + f+1 : 0.003628 + f-1 : 0.002344 + f+2 : 0.003935 + f-2 : 0.003045 + f+3 : 0.005741 + f-3 : 0.003389 +179 H s : 0.803049 s : 0.803049 + pz : 0.021265 p : 0.061262 + px : 0.016145 + py : 0.023852 +180 H s : 0.797957 s : 0.797957 + pz : 0.032644 p : 0.061401 + px : 0.012354 + py : 0.016403 +181 H s : 0.812571 s : 0.812571 + pz : 0.013413 p : 0.059942 + px : 0.018115 + py : 0.028413 +182 C s : 2.824356 s : 2.824356 + pz : 1.065844 p : 3.169788 + px : 1.062613 + py : 1.041330 + dz2 : 0.033467 d : 0.247690 + dxz : 0.026126 + dyz : 0.077119 + dx2y2 : 0.072701 + dxy : 0.038277 + f0 : 0.002017 f : 0.024412 + f+1 : 0.003344 + f-1 : 0.004323 + f+2 : 0.002399 + f-2 : 0.003658 + f+3 : 0.003714 + f-3 : 0.004956 +183 H s : 0.804741 s : 0.804741 + pz : 0.025435 p : 0.061019 + px : 0.012968 + py : 0.022615 +184 H s : 0.806034 s : 0.806034 + pz : 0.014261 p : 0.060828 + px : 0.032940 + py : 0.013627 +185 H s : 0.809554 s : 0.809554 + pz : 0.027532 p : 0.060329 + px : 0.017113 + py : 0.015685 +186 C s : 2.825572 s : 2.825572 + pz : 1.036563 p : 3.169293 + px : 1.068300 + py : 1.064430 + dz2 : 0.054053 d : 0.248603 + dxz : 0.073398 + dyz : 0.053996 + dx2y2 : 0.021679 + dxy : 0.045476 + f0 : 0.006130 f : 0.024333 + f+1 : 0.003161 + f-1 : 0.004054 + f+2 : 0.003890 + f-2 : 0.003355 + f+3 : 0.002566 + f-3 : 0.001177 +187 H s : 0.808332 s : 0.808332 + pz : 0.018915 p : 0.060512 + px : 0.019740 + py : 0.021857 +188 H s : 0.809941 s : 0.809941 + pz : 0.017676 p : 0.060187 + px : 0.028603 + py : 0.013908 +189 H s : 0.809769 s : 0.809769 + pz : 0.012611 p : 0.060213 + px : 0.019131 + py : 0.028471 +190 C s : 2.822338 s : 2.822338 + pz : 1.056303 p : 3.167355 + px : 1.074139 + py : 1.036913 + dz2 : 0.058087 d : 0.250035 + dxz : 0.031251 + dyz : 0.044593 + dx2y2 : 0.034776 + dxy : 0.081328 + f0 : 0.002740 f : 0.024597 + f+1 : 0.001943 + f-1 : 0.004390 + f+2 : 0.004173 + f-2 : 0.003284 + f+3 : 0.002823 + f-3 : 0.005244 +191 H s : 0.813615 s : 0.813615 + pz : 0.032143 p : 0.060047 + px : 0.015557 + py : 0.012346 +192 H s : 0.807272 s : 0.807272 + pz : 0.021499 p : 0.063298 + px : 0.025561 + py : 0.016238 +193 H s : 0.804182 s : 0.804182 + pz : 0.013245 p : 0.060819 + px : 0.027257 + py : 0.020317 +194 C s : 2.769194 s : 2.769194 + pz : 0.926052 p : 2.946391 + px : 0.988113 + py : 1.032226 + dz2 : 0.053849 d : 0.385242 + dxz : 0.031332 + dyz : 0.073039 + dx2y2 : 0.143192 + dxy : 0.083829 + f0 : 0.003205 f : 0.042852 + f+1 : 0.004718 + f-1 : 0.004518 + f+2 : 0.005238 + f-2 : 0.007165 + f+3 : 0.007093 + f-3 : 0.010914 +195 H s : 0.795847 s : 0.795847 + pz : 0.013018 p : 0.058278 + px : 0.033763 + py : 0.011496 +196 C s : 2.715623 s : 2.715623 + pz : 0.978256 p : 2.869960 + px : 1.037479 + py : 0.854226 + dz2 : 0.138834 d : 0.530009 + dxz : 0.150331 + dyz : 0.080005 + dx2y2 : 0.077542 + dxy : 0.083296 + f0 : 0.006911 f : 0.057423 + f+1 : 0.018819 + f-1 : 0.006045 + f+2 : 0.006661 + f-2 : 0.008463 + f+3 : 0.005467 + f-3 : 0.005058 +197 C s : 2.825892 s : 2.825892 + pz : 1.057806 p : 3.171034 + px : 1.072384 + py : 1.040844 + dz2 : 0.031442 d : 0.249637 + dxz : 0.069577 + dyz : 0.057050 + dx2y2 : 0.064484 + dxy : 0.027084 + f0 : 0.004337 f : 0.024369 + f+1 : 0.001540 + f-1 : 0.004919 + f+2 : 0.004367 + f-2 : 0.002561 + f+3 : 0.004190 + f-3 : 0.002456 +198 H s : 0.810468 s : 0.810468 + pz : 0.019259 p : 0.060439 + px : 0.013395 + py : 0.027785 +199 H s : 0.808078 s : 0.808078 + pz : 0.018330 p : 0.060471 + px : 0.029612 + py : 0.012529 +200 H s : 0.806800 s : 0.806800 + pz : 0.022391 p : 0.060315 + px : 0.025150 + py : 0.012774 +201 C s : 2.822952 s : 2.822952 + pz : 1.066285 p : 3.168415 + px : 1.066844 + py : 1.035287 + dz2 : 0.018271 d : 0.249561 + dxz : 0.045323 + dyz : 0.076836 + dx2y2 : 0.058176 + dxy : 0.050955 + f0 : 0.002661 f : 0.024587 + f+1 : 0.001094 + f-1 : 0.005359 + f+2 : 0.003498 + f-2 : 0.002260 + f+3 : 0.005111 + f-3 : 0.004604 +202 H s : 0.804340 s : 0.804340 + pz : 0.028201 p : 0.062021 + px : 0.014008 + py : 0.019811 +203 H s : 0.804386 s : 0.804386 + pz : 0.018224 p : 0.060839 + px : 0.030481 + py : 0.012134 +204 H s : 0.811693 s : 0.811693 + pz : 0.020715 p : 0.060068 + px : 0.023923 + py : 0.015430 +205 C s : 2.823928 s : 2.823928 + pz : 1.032806 p : 3.170894 + px : 1.067816 + py : 1.070272 + dz2 : 0.056248 d : 0.249867 + dxz : 0.062740 + dyz : 0.074648 + dx2y2 : 0.020261 + dxy : 0.035970 + f0 : 0.005173 f : 0.024442 + f+1 : 0.006064 + f-1 : 0.004411 + f+2 : 0.003564 + f-2 : 0.002203 + f+3 : 0.001707 + f-3 : 0.001319 +206 H s : 0.810089 s : 0.810089 + pz : 0.018272 p : 0.061785 + px : 0.015388 + py : 0.028126 +207 H s : 0.811382 s : 0.811382 + pz : 0.014237 p : 0.060148 + px : 0.030792 + py : 0.015119 +208 H s : 0.808993 s : 0.808993 + pz : 0.012937 p : 0.060406 + px : 0.022645 + py : 0.024825 + +SPIN + 0 Fes : -0.019724 s : -0.019724 + pz : -0.025510 p : -0.063079 + px : -0.024307 + py : -0.013263 + dz2 : -0.515552 d : -2.303260 + dxz : -0.553395 + dyz : -0.323725 + dx2y2 : -0.478399 + dxy : -0.432189 + f0 : 0.000003 f : 0.000016 + f+1 : 0.000002 + f-1 : 0.000002 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000008 + f-3 : 0.000002 + 1 Fes : 0.018497 s : 0.018497 + pz : 0.026476 p : 0.081203 + px : 0.025068 + py : 0.029659 + dz2 : 0.575683 d : 2.652457 + dxz : 0.524974 + dyz : 0.445847 + dx2y2 : 0.502203 + dxy : 0.603751 + f0 : -0.000004 f : -0.000005 + f+1 : 0.000000 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : -0.000001 + f-3 : -0.000005 + 2 Fes : 0.014426 s : 0.014426 + pz : 0.023305 p : 0.078050 + px : 0.037338 + py : 0.017407 + dz2 : 0.611292 d : 2.555517 + dxz : 0.500917 + dyz : 0.350525 + dx2y2 : 0.551878 + dxy : 0.540904 + f0 : -0.000002 f : -0.000008 + f+1 : -0.000003 + f-1 : 0.000000 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : -0.000005 + f-3 : 0.000001 + 3 Fes : -0.013319 s : -0.013319 + pz : -0.017525 p : -0.074327 + px : -0.037405 + py : -0.019397 + dz2 : -0.537240 d : -2.267131 + dxz : -0.438529 + dyz : -0.342821 + dx2y2 : -0.458855 + dxy : -0.489687 + f0 : 0.000001 f : 0.000014 + f+1 : 0.000005 + f-1 : 0.000001 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000002 + f-3 : 0.000006 + 4 K s : -0.000270 s : -0.000270 + pz : -0.000791 p : -0.000010 + px : 0.000423 + py : 0.000358 + dz2 : -0.000048 d : 0.003755 + dxz : 0.000863 + dyz : 0.000545 + dx2y2 : 0.000689 + dxy : 0.001707 + 5 S s : 0.002646 s : 0.002646 + pz : -0.001575 p : 0.016147 + px : 0.031920 + py : -0.014198 + dz2 : 0.006906 d : 0.000215 + dxz : -0.000933 + dyz : -0.006745 + dx2y2 : -0.000844 + dxy : 0.001832 + f0 : 0.000168 f : 0.000854 + f+1 : 0.000462 + f-1 : 0.000798 + f+2 : -0.000262 + f-2 : -0.000122 + f+3 : -0.000298 + f-3 : 0.000109 + 6 S s : 0.003338 s : 0.003338 + pz : 0.057460 p : 0.157700 + px : 0.026578 + py : 0.073661 + dz2 : 0.003909 d : 0.021547 + dxz : 0.003771 + dyz : 0.005908 + dx2y2 : 0.004082 + dxy : 0.003878 + f0 : 0.000220 f : 0.003560 + f+1 : 0.001077 + f-1 : -0.000026 + f+2 : 0.000612 + f-2 : 0.000782 + f+3 : 0.000305 + f-3 : 0.000589 + 7 S s : 0.002520 s : 0.002520 + pz : 0.069291 p : 0.112631 + px : 0.005089 + py : 0.038252 + dz2 : 0.004737 d : 0.020462 + dxz : 0.001299 + dyz : 0.003599 + dx2y2 : 0.004113 + dxy : 0.006714 + f0 : 0.000100 f : 0.003160 + f+1 : 0.000116 + f-1 : 0.000737 + f+2 : 0.000480 + f-2 : 0.000734 + f+3 : 0.000714 + f-3 : 0.000278 + 8 S s : 0.001087 s : 0.001087 + pz : -0.030447 p : 0.025823 + px : 0.048081 + py : 0.008190 + dz2 : 0.005425 d : -0.000117 + dxz : -0.001004 + dyz : -0.003836 + dx2y2 : 0.000578 + dxy : -0.001280 + f0 : 0.000479 f : 0.001235 + f+1 : 0.000406 + f-1 : 0.000599 + f+2 : -0.000366 + f-2 : 0.000183 + f+3 : 0.000194 + f-3 : -0.000259 + 9 S s : -0.001029 s : -0.001029 + pz : 0.048512 p : 0.080913 + px : 0.031506 + py : 0.000894 + dz2 : -0.004090 d : 0.004021 + dxz : 0.004237 + dyz : 0.004140 + dx2y2 : -0.001271 + dxy : 0.001006 + f0 : -0.000893 f : -0.000549 + f+1 : -0.000166 + f-1 : 0.000282 + f+2 : -0.000092 + f-2 : 0.000350 + f+3 : 0.000073 + f-3 : -0.000102 + 10 S s : -0.000764 s : -0.000764 + pz : 0.031614 p : 0.060110 + px : 0.013363 + py : 0.015133 + dz2 : -0.003190 d : 0.000385 + dxz : -0.000971 + dyz : 0.003034 + dx2y2 : 0.001389 + dxy : 0.000123 + f0 : -0.000569 f : -0.001304 + f+1 : -0.000842 + f-1 : -0.000251 + f+2 : 0.000129 + f-2 : -0.000015 + f+3 : 0.000113 + f-3 : 0.000131 + 11 S s : -0.002682 s : -0.002682 + pz : -0.068829 p : -0.103396 + px : -0.000053 + py : -0.034514 + dz2 : -0.004984 d : -0.016552 + dxz : -0.001697 + dyz : -0.002594 + dx2y2 : -0.005604 + dxy : -0.001673 + f0 : -0.000089 f : -0.003095 + f+1 : -0.000386 + f-1 : -0.000614 + f+2 : -0.000568 + f-2 : -0.000358 + f+3 : -0.000371 + f-3 : -0.000709 + 12 S s : -0.002384 s : -0.002384 + pz : -0.007159 p : -0.049065 + px : -0.043925 + py : 0.002019 + dz2 : 0.000341 d : -0.012495 + dxz : -0.000730 + dyz : -0.004424 + dx2y2 : -0.003006 + dxy : -0.004676 + f0 : -0.000305 f : -0.002864 + f+1 : -0.000226 + f-1 : -0.000545 + f+2 : -0.000190 + f-2 : -0.000120 + f+3 : -0.000613 + f-3 : -0.000864 + 13 C s : -0.000126 s : -0.000126 + pz : -0.002893 p : -0.001764 + px : 0.001647 + py : -0.000518 + dz2 : -0.002396 d : -0.007209 + dxz : -0.002956 + dyz : -0.000464 + dx2y2 : -0.000434 + dxy : -0.000959 + f0 : -0.000138 f : -0.000561 + f+1 : -0.000033 + f-1 : -0.000051 + f+2 : -0.000027 + f-2 : -0.000230 + f+3 : -0.000063 + f-3 : -0.000019 + 14 C s : 0.000712 s : 0.000712 + pz : 0.001790 p : 0.008261 + px : 0.006092 + py : 0.000379 + dz2 : 0.000536 d : 0.000559 + dxz : -0.000274 + dyz : 0.000312 + dx2y2 : -0.000002 + dxy : -0.000013 + f0 : 0.000044 f : 0.000033 + f+1 : -0.000026 + f-1 : 0.000030 + f+2 : 0.000012 + f-2 : -0.000021 + f+3 : -0.000000 + f-3 : -0.000005 + 15 C s : -0.000002 s : -0.000002 + pz : -0.000089 p : 0.000169 + px : -0.000030 + py : 0.000287 + dz2 : -0.000148 d : -0.000760 + dxz : -0.000337 + dyz : -0.000077 + dx2y2 : -0.000063 + dxy : -0.000136 + f0 : -0.000038 f : -0.000100 + f+1 : -0.000021 + f-1 : -0.000004 + f+2 : -0.000001 + f-2 : -0.000025 + f+3 : -0.000009 + f-3 : -0.000003 + 16 C s : 0.000537 s : 0.000537 + pz : 0.000228 p : 0.008055 + px : 0.006153 + py : 0.001674 + dz2 : -0.000020 d : 0.000392 + dxz : -0.000029 + dyz : 0.000680 + dx2y2 : 0.000160 + dxy : -0.000399 + f0 : 0.000007 f : -0.000024 + f+1 : -0.000007 + f-1 : 0.000013 + f+2 : 0.000010 + f-2 : -0.000017 + f+3 : -0.000026 + f-3 : -0.000004 + 17 C s : -0.000304 s : -0.000304 + pz : -0.001207 p : -0.009134 + px : -0.007015 + py : -0.000912 + dz2 : 0.000217 d : -0.000232 + dxz : 0.000172 + dyz : -0.000742 + dx2y2 : 0.000022 + dxy : 0.000100 + f0 : 0.000050 f : 0.000146 + f+1 : 0.000025 + f-1 : 0.000002 + f+2 : 0.000022 + f-2 : 0.000040 + f+3 : 0.000008 + f-3 : -0.000001 + 18 C s : 0.000861 s : 0.000861 + pz : -0.000862 p : 0.004601 + px : 0.004863 + py : 0.000599 + dz2 : 0.000591 d : 0.009802 + dxz : 0.005530 + dyz : 0.000465 + dx2y2 : 0.001149 + dxy : 0.002067 + f0 : 0.000123 f : 0.000771 + f+1 : 0.000129 + f-1 : 0.000072 + f+2 : 0.000147 + f-2 : 0.000101 + f+3 : 0.000105 + f-3 : 0.000095 + 19 C s : 0.000555 s : 0.000555 + pz : 0.002624 p : 0.006891 + px : 0.000879 + py : 0.003388 + dz2 : -0.000008 d : 0.000306 + dxz : 0.000035 + dyz : 0.000033 + dx2y2 : 0.000020 + dxy : 0.000226 + f0 : -0.000009 f : -0.000006 + f+1 : -0.000003 + f-1 : -0.000007 + f+2 : -0.000000 + f-2 : 0.000007 + f+3 : 0.000009 + f-3 : -0.000002 + 20 C s : 0.000512 s : 0.000512 + pz : 0.002508 p : 0.006531 + px : 0.001758 + py : 0.002264 + dz2 : 0.000065 d : 0.000452 + dxz : -0.000101 + dyz : 0.000060 + dx2y2 : 0.000568 + dxy : -0.000140 + f0 : -0.000007 f : -0.000017 + f+1 : -0.000013 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : -0.000002 + f+3 : 0.000002 + f-3 : -0.000001 + 21 C s : 0.000133 s : 0.000133 + pz : 0.000210 p : 0.000393 + px : 0.000225 + py : -0.000042 + dz2 : 0.000296 d : 0.000991 + dxz : 0.000131 + dyz : 0.000047 + dx2y2 : 0.000015 + dxy : 0.000501 + f0 : 0.000008 f : 0.000100 + f+1 : 0.000022 + f-1 : 0.000007 + f+2 : 0.000007 + f-2 : 0.000037 + f+3 : 0.000011 + f-3 : 0.000008 + 22 C s : -0.000354 s : -0.000354 + pz : -0.001074 p : -0.008064 + px : -0.005027 + py : -0.001963 + dz2 : 0.000063 d : -0.000180 + dxz : -0.000016 + dyz : -0.000550 + dx2y2 : 0.000206 + dxy : 0.000116 + f0 : 0.000018 f : 0.000062 + f+1 : -0.000000 + f-1 : 0.000013 + f+2 : -0.000019 + f-2 : 0.000010 + f+3 : 0.000015 + f-3 : 0.000026 + 23 C s : 0.000020 s : 0.000020 + pz : 0.000176 p : 0.001847 + px : 0.000344 + py : 0.001328 + dz2 : 0.000064 d : 0.000743 + dxz : 0.000492 + dyz : -0.000014 + dx2y2 : 0.000205 + dxy : -0.000003 + f0 : 0.000002 f : 0.000103 + f+1 : 0.000058 + f-1 : 0.000021 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000004 + f-3 : 0.000006 + 24 C s : -0.000761 s : -0.000761 + pz : -0.005119 p : -0.005429 + px : -0.000055 + py : -0.000255 + dz2 : -0.000625 d : -0.000858 + dxz : -0.000301 + dyz : 0.000048 + dx2y2 : -0.000022 + dxy : 0.000042 + f0 : -0.000046 f : -0.000059 + f+1 : 0.000008 + f-1 : 0.000008 + f+2 : -0.000024 + f-2 : -0.000004 + f+3 : -0.000003 + f-3 : 0.000001 + 25 C s : 0.000034 s : 0.000034 + pz : 0.000147 p : 0.002593 + px : 0.002233 + py : 0.000213 + dz2 : -0.000293 d : -0.002261 + dxz : -0.001185 + dyz : -0.000300 + dx2y2 : -0.000391 + dxy : -0.000093 + f0 : -0.000019 f : -0.000216 + f+1 : -0.000021 + f-1 : -0.000031 + f+2 : -0.000050 + f-2 : -0.000074 + f+3 : -0.000009 + f-3 : -0.000012 + 26 H s : -0.000243 s : -0.000243 + pz : 0.000002 p : 0.000074 + px : 0.000057 + py : 0.000015 + 27 C s : 0.000333 s : 0.000333 + pz : 0.001538 p : 0.001697 + px : 0.000134 + py : 0.000025 + dz2 : 0.000845 d : 0.001638 + dxz : 0.000120 + dyz : 0.000018 + dx2y2 : 0.000057 + dxy : 0.000598 + f0 : 0.000065 f : 0.000156 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000008 + f+3 : 0.000053 + f-3 : 0.000013 + 28 C s : -0.000024 s : -0.000024 + pz : 0.000203 p : 0.002480 + px : 0.002202 + py : 0.000075 + dz2 : -0.000111 d : -0.002200 + dxz : -0.000235 + dyz : -0.000271 + dx2y2 : -0.000968 + dxy : -0.000615 + f0 : -0.000032 f : -0.000225 + f+1 : -0.000023 + f-1 : -0.000028 + f+2 : -0.000035 + f-2 : -0.000034 + f+3 : -0.000040 + f-3 : -0.000033 + 29 H s : -0.000209 s : -0.000209 + pz : 0.000001 p : 0.000066 + px : 0.000054 + py : 0.000012 + 30 C s : -0.000086 s : -0.000086 + pz : -0.000128 p : -0.000066 + px : 0.000009 + py : 0.000053 + dz2 : 0.000200 d : 0.000603 + dxz : 0.000086 + dyz : 0.000064 + dx2y2 : 0.000211 + dxy : 0.000042 + f0 : 0.000003 f : 0.000079 + f+1 : 0.000007 + f-1 : 0.000028 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000025 + 31 C s : -0.000765 s : -0.000765 + pz : -0.004682 p : -0.006033 + px : -0.000759 + py : -0.000591 + dz2 : -0.001542 d : -0.002110 + dxz : 0.000088 + dyz : 0.000019 + dx2y2 : -0.000233 + dxy : -0.000441 + f0 : -0.000014 f : -0.000221 + f+1 : -0.000059 + f-1 : -0.000003 + f+2 : -0.000025 + f-2 : -0.000007 + f+3 : -0.000034 + f-3 : -0.000079 + 32 C s : -0.000003 s : -0.000003 + pz : -0.000025 p : -0.000303 + px : -0.000138 + py : -0.000140 + dz2 : 0.000003 d : 0.000086 + dxz : 0.000006 + dyz : 0.000035 + dx2y2 : 0.000010 + dxy : 0.000031 + f0 : 0.000002 f : 0.000009 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000000 + 33 H s : 0.000018 s : 0.000018 + pz : 0.000000 p : -0.000006 + px : -0.000002 + py : -0.000004 + 34 C s : 0.000018 s : 0.000018 + pz : 0.000026 p : 0.000276 + px : 0.000153 + py : 0.000096 + dz2 : -0.000002 d : -0.000041 + dxz : -0.000009 + dyz : -0.000013 + dx2y2 : -0.000019 + dxy : 0.000003 + f0 : -0.000001 f : -0.000006 + f+1 : -0.000001 + f-1 : -0.000001 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : -0.000001 + f-3 : -0.000002 + 35 C s : -0.000019 s : -0.000019 + pz : 0.000015 p : -0.000253 + px : -0.000078 + py : -0.000190 + dz2 : 0.000010 d : 0.000068 + dxz : 0.000012 + dyz : 0.000011 + dx2y2 : 0.000046 + dxy : -0.000012 + f0 : 0.000000 f : 0.000007 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000000 + f+3 : -0.000001 + f-3 : 0.000001 + 36 H s : -0.000007 s : -0.000007 + pz : -0.000003 p : -0.000001 + px : 0.000002 + py : -0.000001 + 37 C s : -0.000033 s : -0.000033 + pz : 0.000016 p : -0.000253 + px : 0.000036 + py : -0.000305 + dz2 : -0.000051 d : -0.000094 + dxz : -0.000022 + dyz : -0.000001 + dx2y2 : -0.000022 + dxy : 0.000002 + f0 : -0.000003 f : -0.000002 + f+1 : 0.000000 + f-1 : -0.000002 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : 0.000003 + f-3 : -0.000000 + 38 C s : 0.001047 s : 0.001047 + pz : 0.004986 p : 0.005514 + px : -0.002650 + py : 0.003179 + dz2 : 0.004938 d : 0.011841 + dxz : 0.002579 + dyz : 0.000305 + dx2y2 : 0.002820 + dxy : 0.001199 + f0 : 0.000241 f : 0.001027 + f+1 : 0.000063 + f-1 : 0.000224 + f+2 : 0.000203 + f-2 : 0.000164 + f+3 : 0.000050 + f-3 : 0.000082 + 39 C s : 0.000175 s : 0.000175 + pz : 0.000079 p : 0.000648 + px : 0.000065 + py : 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: -0.000001 +185 H s : -0.000036 s : -0.000036 + pz : 0.000000 p : -0.000001 + px : -0.000001 + py : -0.000000 +186 C s : 0.000001 s : 0.000001 + pz : 0.000001 p : 0.000005 + px : 0.000003 + py : 0.000001 + dz2 : -0.000002 d : -0.000012 + dxz : -0.000003 + dyz : -0.000006 + dx2y2 : -0.000001 + dxy : -0.000000 + f0 : -0.000000 f : -0.000001 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : -0.000000 + f+3 : -0.000000 + f-3 : -0.000000 +187 H s : -0.000008 s : -0.000008 + pz : -0.000000 p : -0.000000 + px : -0.000000 + py : 0.000000 +188 H s : 0.000001 s : 0.000001 + pz : 0.000000 p : -0.000000 + px : -0.000000 + py : -0.000000 +189 H s : -0.000004 s : -0.000004 + pz : -0.000000 p : 0.000000 + px : 0.000000 + py : 0.000000 +190 C s : 0.000252 s : 0.000252 + pz : 0.000524 p : 0.001339 + px : 0.000691 + py : 0.000125 + dz2 : 0.000023 d : 0.000162 + dxz : 0.000109 + dyz : 0.000013 + dx2y2 : 0.000009 + dxy : 0.000008 + f0 : 0.000001 f : 0.000009 + f+1 : 0.000005 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : -0.000000 + f+3 : 0.000000 + f-3 : 0.000000 +191 H s : 0.000014 s : 0.000014 + pz : 0.000018 p : 0.000045 + px : 0.000025 + py : 0.000002 +192 H s : 0.000668 s : 0.000668 + pz : 0.000213 p : 0.000360 + px : 0.000130 + py : 0.000017 +193 H s : 0.000022 s : 0.000022 + pz : 0.000024 p : 0.000043 + px : 0.000013 + py : 0.000005 +194 C s : -0.000196 s : -0.000196 + pz : -0.005922 p : -0.007734 + px : -0.000141 + py : -0.001672 + dz2 : 0.000160 d : 0.000230 + dxz : -0.000056 + dyz : 0.000115 + dx2y2 : 0.000081 + dxy : -0.000069 + f0 : 0.000006 f : 0.000073 + f+1 : 0.000017 + f-1 : 0.000024 + f+2 : 0.000002 + f-2 : 0.000013 + f+3 : 0.000012 + f-3 : -0.000002 +195 H s : 0.000212 s : 0.000212 + pz : -0.000153 p : -0.000229 + px : -0.000029 + py : -0.000048 +196 C s : 0.000069 s : 0.000069 + pz : 0.000025 p : 0.000795 + px : 0.000082 + py : 0.000687 + dz2 : 0.000004 d : 0.000198 + dxz : 0.000005 + dyz : 0.000006 + dx2y2 : 0.000080 + dxy : 0.000102 + f0 : 0.000000 f : 0.000016 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000010 + f+3 : 0.000001 + f-3 : -0.000001 +197 C s : -0.000003 s : -0.000003 + pz : -0.000004 p : -0.000016 + px : -0.000009 + py : -0.000003 + dz2 : 0.000004 d : 0.000024 + dxz : 0.000011 + dyz : 0.000002 + dx2y2 : -0.000000 + dxy : 0.000007 + f0 : 0.000000 f : 0.000002 + f+1 : 0.000000 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000000 +198 H s : 0.000001 s : 0.000001 + pz : -0.000000 p : -0.000000 + px : -0.000000 + py : -0.000000 +199 H s : 0.000011 s : 0.000011 + pz : -0.000000 p : -0.000000 + px : 0.000000 + py : -0.000000 +200 H s : 0.000010 s : 0.000010 + pz : -0.000000 p : -0.000001 + px : -0.000000 + py : -0.000000 +201 C s : -0.000115 s : -0.000115 + pz : -0.000238 p : -0.000066 + px : 0.000133 + py : 0.000040 + dz2 : -0.000019 d : 0.000010 + dxz : -0.000015 + dyz : 0.000013 + dx2y2 : 0.000040 + dxy : -0.000009 + f0 : 0.000000 f : -0.000003 + f+1 : 0.000000 + f-1 : -0.000003 + f+2 : -0.000002 + f-2 : 0.000001 + f+3 : -0.000001 + f-3 : 0.000001 +202 H s : -0.000061 s : -0.000061 + pz : -0.000073 p : -0.000076 + px : -0.000001 + py : -0.000002 +203 H s : 0.000007 s : 0.000007 + pz : -0.000007 p : -0.000006 + px : 0.000001 + py : -0.000001 +204 H s : 0.000089 s : 0.000089 + pz : -0.000006 p : -0.000009 + px : -0.000001 + py : -0.000002 +205 C s : 0.000009 s : 0.000009 + pz : -0.000005 p : 0.000022 + px : -0.000005 + py : 0.000031 + dz2 : 0.000012 d : 0.000098 + dxz : 0.000006 + dyz : 0.000075 + dx2y2 : 0.000003 + dxy : 0.000003 + f0 : 0.000002 f : 0.000008 + f+1 : 0.000000 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 +206 H s : 0.000061 s : 0.000061 + pz : 0.000001 p : 0.000007 + px : 0.000001 + py : 0.000005 +207 H s : 0.000010 s : 0.000010 + pz : -0.000001 p : 0.000001 + px : 0.000000 + py : 0.000001 +208 H s : 0.000013 s : 0.000013 + pz : -0.000000 p : 0.000001 + px : 0.000000 + py : 0.000001 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 Fe 25.6002 26.0000 0.3998 7.2480 5.9398 1.3082 + 1 Fe 25.7888 26.0000 0.2112 7.5345 5.9115 1.6229 + 2 Fe 24.9020 26.0000 1.0980 5.9012 4.3743 1.5269 + 3 Fe 24.9821 26.0000 1.0179 5.8591 4.5926 1.2665 + 4 K 18.8969 19.0000 0.1031 1.2271 1.2269 0.0002 + 5 S 16.4948 16.0000 -0.4948 2.5160 2.4977 0.0183 + 6 S 16.3528 16.0000 -0.3528 2.4577 2.4241 0.0336 + 7 S 16.4937 16.0000 -0.4937 2.3517 2.3348 0.0169 + 8 S 16.4497 16.0000 -0.4497 2.5192 2.5019 0.0173 + 9 S 16.5166 16.0000 -0.5166 2.4750 2.4623 0.0127 + 10 S 16.5626 16.0000 -0.5626 2.4228 2.4139 0.0089 + 11 S 16.4723 16.0000 -0.4723 2.3909 2.3744 0.0165 + 12 S 16.2841 16.0000 -0.2841 2.5748 2.5696 0.0051 + 13 C 6.0822 6.0000 -0.0822 3.8987 3.8981 0.0006 + 14 C 5.9331 6.0000 0.0669 3.3179 3.3178 0.0001 + 15 C 5.9340 6.0000 0.0660 3.2176 3.2176 0.0000 + 16 C 5.9674 6.0000 0.0326 3.3281 3.3280 0.0001 + 17 C 5.7764 6.0000 0.2236 3.1671 3.1664 0.0007 + 18 C 5.8612 6.0000 0.1388 3.7354 3.7351 0.0003 + 19 C 6.0815 6.0000 -0.0815 3.5017 3.5016 0.0001 + 20 C 5.9777 6.0000 0.0223 3.4043 3.4042 0.0001 + 21 C 5.7902 6.0000 0.2098 2.9001 2.9000 0.0001 + 22 C 5.9246 6.0000 0.0754 3.2755 3.2753 0.0002 + 23 C 5.8723 6.0000 0.1277 3.1053 3.1048 0.0005 + 24 C 5.9631 6.0000 0.0369 3.5586 3.5580 0.0006 + 25 C 6.1518 6.0000 -0.1518 3.8784 3.8783 0.0000 + 26 H 0.9023 1.0000 0.0977 0.9699 0.9699 0.0000 + 27 C 5.8670 6.0000 0.1330 3.1023 3.1023 0.0000 + 28 C 6.2075 6.0000 -0.2075 3.8924 3.8924 0.0000 + 29 H 0.9007 1.0000 0.0993 0.9701 0.9701 0.0000 + 30 C 5.8426 6.0000 0.1574 3.0946 3.0946 0.0000 + 31 C 6.0203 6.0000 -0.0203 3.0267 3.0267 0.0000 + 32 C 6.3417 6.0000 -0.3417 3.8492 3.8492 0.0000 + 33 H 0.9286 1.0000 0.0714 0.9845 0.9845 0.0000 + 34 C 5.7810 6.0000 0.2190 3.5207 3.5206 0.0000 + 35 C 6.2401 6.0000 -0.2401 3.8488 3.8488 0.0000 + 36 H 0.8926 1.0000 0.1074 0.9877 0.9877 0.0000 + 37 C 5.8931 6.0000 0.1069 3.6992 3.6992 0.0000 + 38 C 6.0693 6.0000 -0.0693 3.8459 3.8460 -0.0001 + 39 C 5.8794 6.0000 0.1206 3.5270 3.5270 0.0000 + 40 C 6.4014 6.0000 -0.4014 3.8613 3.8613 0.0000 + 41 H 0.8348 1.0000 0.1652 0.9774 0.9774 0.0000 + 42 H 0.8882 1.0000 0.1118 0.9683 0.9683 0.0000 + 43 H 0.8061 1.0000 0.1939 0.9492 0.9492 0.0000 + 44 C 5.8902 6.0000 0.1098 3.6916 3.6916 -0.0000 + 45 C 6.3868 6.0000 -0.3868 3.8866 3.8866 -0.0000 + 46 H 0.8834 1.0000 0.1166 0.9713 0.9713 0.0000 + 47 H 0.8603 1.0000 0.1397 0.9662 0.9662 0.0000 + 48 H 0.8573 1.0000 0.1427 0.9803 0.9803 0.0000 + 49 C 5.8080 6.0000 0.1920 3.6701 3.6701 0.0000 + 50 C 5.9726 6.0000 0.0274 3.6768 3.6767 0.0001 + 51 C 6.1533 6.0000 -0.1533 3.8678 3.8678 0.0000 + 52 H 0.8964 1.0000 0.1036 0.9703 0.9703 0.0000 + 53 C 6.1054 6.0000 -0.1054 3.8735 3.8735 0.0000 + 54 H 0.9059 1.0000 0.0941 0.9761 0.9761 0.0000 + 55 C 6.2550 6.0000 -0.2550 3.9094 3.9094 0.0000 + 56 H 0.9221 1.0000 0.0779 0.9800 0.9800 0.0000 + 57 C 6.1368 6.0000 -0.1368 3.8901 3.8900 0.0001 + 58 H 0.9091 1.0000 0.0909 0.9699 0.9699 0.0000 + 59 C 6.0107 6.0000 -0.0107 3.4872 3.4871 0.0001 + 60 C 5.7854 6.0000 0.2146 3.5193 3.5193 0.0000 + 61 C 5.7891 6.0000 0.2109 3.5917 3.5910 0.0007 + 62 C 6.4506 6.0000 -0.4506 3.9768 3.9767 0.0001 + 63 H 0.8899 1.0000 0.1101 0.9625 0.9625 0.0000 + 64 H 0.8524 1.0000 0.1476 0.9725 0.9725 0.0000 + 65 H 0.8355 1.0000 0.1645 0.9740 0.9740 0.0000 + 66 C 6.3141 6.0000 -0.3141 3.9831 3.9831 0.0000 + 67 H 0.9285 1.0000 0.0715 0.9831 0.9831 0.0000 + 68 C 5.9343 6.0000 0.0657 3.3864 3.3861 0.0003 + 69 C 6.0048 6.0000 -0.0048 3.7322 3.7321 0.0001 + 70 C 5.9085 6.0000 0.0915 3.7087 3.7085 0.0001 + 71 C 5.8591 6.0000 0.1409 3.6658 3.6658 0.0000 + 72 C 5.8530 6.0000 0.1470 3.6972 3.6972 0.0000 + 73 C 6.1492 6.0000 -0.1492 3.9097 3.9097 0.0001 + 74 H 0.9064 1.0000 0.0936 0.9709 0.9709 0.0000 + 75 C 6.3264 6.0000 -0.3264 3.8484 3.8484 -0.0000 + 76 H 0.9043 1.0000 0.0957 0.9763 0.9763 0.0000 + 77 C 6.2904 6.0000 -0.2904 3.9357 3.9357 0.0000 + 78 H 0.9335 1.0000 0.0665 0.9797 0.9797 0.0000 + 79 C 5.8839 6.0000 0.1161 3.0168 3.0167 0.0001 + 80 C 5.7535 6.0000 0.2465 3.6247 3.6247 0.0000 + 81 C 6.2960 6.0000 -0.2960 3.9576 3.9576 0.0000 + 82 H 0.9206 1.0000 0.0794 0.9830 0.9830 0.0000 + 83 C 6.1522 6.0000 -0.1522 3.8945 3.8945 0.0000 + 84 H 0.9003 1.0000 0.0997 0.9702 0.9702 0.0000 + 85 C 5.9432 6.0000 0.0568 3.0744 3.0742 0.0001 + 86 C 6.3484 6.0000 -0.3484 3.9782 3.9782 -0.0000 + 87 H 0.8455 1.0000 0.1545 0.9297 0.9297 0.0000 + 88 C 6.2876 6.0000 -0.2876 3.9692 3.9692 -0.0000 + 89 H 0.9366 1.0000 0.0634 0.9838 0.9838 0.0000 + 90 C 5.8418 6.0000 0.1582 3.6393 3.6392 0.0001 + 91 C 5.9087 6.0000 0.0913 3.7267 3.7266 0.0002 + 92 C 5.8138 6.0000 0.1862 3.6442 3.6441 0.0001 + 93 C 5.8761 6.0000 0.1239 3.5645 3.5645 0.0000 + 94 C 6.3361 6.0000 -0.3361 4.0031 4.0031 0.0000 + 95 H 0.9241 1.0000 0.0759 0.9832 0.9832 0.0000 + 96 C 5.7560 6.0000 0.2440 3.6474 3.6474 0.0000 + 97 C 6.4141 6.0000 -0.4141 3.9552 3.9552 -0.0000 + 98 H 0.8544 1.0000 0.1456 0.9716 0.9716 0.0000 + 99 H 0.8887 1.0000 0.1113 0.9917 0.9917 0.0000 +100 H 0.8881 1.0000 0.1119 0.9620 0.9620 -0.0000 +101 C 6.2220 6.0000 -0.2220 3.9662 3.9660 0.0001 +102 H 0.8275 1.0000 0.1725 0.9152 0.9152 0.0000 +103 C 6.5273 6.0000 -0.5273 3.9508 3.9507 0.0000 +104 H 0.8507 1.0000 0.1493 0.9876 0.9876 0.0000 +105 H 0.8993 1.0000 0.1007 0.9680 0.9680 0.0000 +106 H 0.8535 1.0000 0.1465 0.9641 0.9641 0.0000 +107 C 6.4352 6.0000 -0.4352 3.9017 3.9017 -0.0000 +108 H 0.8584 1.0000 0.1416 0.9663 0.9663 0.0000 +109 H 0.8629 1.0000 0.1371 0.9609 0.9609 0.0000 +110 H 0.8815 1.0000 0.1185 0.9784 0.9784 -0.0000 +111 C 5.7920 6.0000 0.2080 3.5723 3.5723 0.0000 +112 C 6.3654 6.0000 -0.3654 3.8854 3.8854 0.0000 +113 H 0.8733 1.0000 0.1267 0.9673 0.9673 -0.0000 +114 H 0.8664 1.0000 0.1336 0.9766 0.9766 0.0000 +115 H 0.8898 1.0000 0.1102 0.9734 0.9734 0.0000 +116 C 6.3992 6.0000 -0.3992 3.8682 3.8682 0.0000 +117 H 0.8700 1.0000 0.1300 0.9591 0.9591 0.0000 +118 H 0.8738 1.0000 0.1262 0.9642 0.9642 0.0000 +119 H 0.8827 1.0000 0.1173 0.9787 0.9787 0.0000 +120 C 6.4243 6.0000 -0.4243 3.8827 3.8827 -0.0000 +121 H 0.8911 1.0000 0.1089 0.9648 0.9648 0.0000 +122 H 0.8529 1.0000 0.1471 0.9922 0.9922 0.0000 +123 H 0.8233 1.0000 0.1767 0.9714 0.9714 0.0000 +124 C 5.8285 6.0000 0.1715 3.6056 3.6056 0.0000 +125 C 6.2319 6.0000 -0.2319 3.9194 3.9194 0.0000 +126 H 0.8838 1.0000 0.1162 0.9606 0.9606 0.0000 +127 C 5.8274 6.0000 0.1726 3.6111 3.6111 0.0000 +128 C 6.1498 6.0000 -0.1498 3.8655 3.8655 0.0000 +129 H 0.9047 1.0000 0.0953 0.9718 0.9717 0.0000 +130 C 5.7619 6.0000 0.2381 3.5703 3.5701 0.0001 +131 C 6.3504 6.0000 -0.3504 3.9494 3.9493 0.0001 +132 H 0.9452 1.0000 0.0548 0.9846 0.9846 0.0000 +133 C 6.1613 6.0000 -0.1613 3.9089 3.9088 0.0001 +134 H 0.9105 1.0000 0.0895 0.9708 0.9708 0.0000 +135 C 5.8198 6.0000 0.1802 3.6416 3.6414 0.0001 +136 C 6.4305 6.0000 -0.4305 3.8952 3.8952 0.0000 +137 H 0.8658 1.0000 0.1342 0.9632 0.9632 0.0000 +138 H 0.8593 1.0000 0.1407 0.9582 0.9582 0.0000 +139 H 0.8743 1.0000 0.1257 0.9756 0.9756 0.0000 +140 C 6.3383 6.0000 -0.3383 3.8850 3.8850 0.0000 +141 H 0.8837 1.0000 0.1163 0.9625 0.9625 0.0000 +142 H 0.8775 1.0000 0.1225 0.9729 0.9729 0.0000 +143 H 0.8674 1.0000 0.1326 0.9922 0.9922 0.0000 +144 C 6.3119 6.0000 -0.3119 3.9101 3.9101 0.0000 +145 H 0.9403 1.0000 0.0597 0.9856 0.9856 0.0000 +146 C 6.4889 6.0000 -0.4889 3.8796 3.8796 0.0000 +147 H 0.8404 1.0000 0.1596 0.9541 0.9541 0.0000 +148 H 0.8304 1.0000 0.1696 0.9700 0.9700 0.0000 +149 H 0.9019 1.0000 0.0981 0.9709 0.9709 -0.0000 +150 C 6.3877 6.0000 -0.3877 3.8909 3.8909 0.0000 +151 H 0.8567 1.0000 0.1433 0.9784 0.9784 0.0000 +152 H 0.8673 1.0000 0.1327 0.9696 0.9696 0.0000 +153 H 0.8826 1.0000 0.1174 0.9629 0.9629 0.0000 +154 C 6.3600 6.0000 -0.3600 3.8829 3.8829 0.0000 +155 H 0.8743 1.0000 0.1257 0.9650 0.9650 0.0000 +156 H 0.8865 1.0000 0.1135 0.9757 0.9757 0.0000 +157 H 0.8715 1.0000 0.1285 0.9802 0.9802 0.0000 +158 C 6.3728 6.0000 -0.3728 3.8541 3.8541 0.0000 +159 H 0.8644 1.0000 0.1356 0.9761 0.9760 0.0000 +160 H 0.8743 1.0000 0.1257 0.9671 0.9671 0.0000 +161 H 0.8883 1.0000 0.1117 0.9736 0.9736 0.0000 +162 C 6.3789 6.0000 -0.3789 3.9187 3.9187 -0.0000 +163 H 0.8448 1.0000 0.1552 0.9789 0.9789 0.0000 +164 H 0.8697 1.0000 0.1303 0.9670 0.9670 -0.0000 +165 H 0.8877 1.0000 0.1123 0.9778 0.9778 0.0000 +166 C 6.2299 6.0000 -0.2299 3.8856 3.8855 0.0001 +167 H 0.8809 1.0000 0.1191 0.9768 0.9767 0.0001 +168 C 6.3651 6.0000 -0.3651 3.8690 3.8690 -0.0000 +169 H 0.8795 1.0000 0.1205 0.9699 0.9699 0.0000 +170 H 0.8609 1.0000 0.1391 0.9675 0.9675 -0.0000 +171 H 0.8597 1.0000 0.1403 0.9848 0.9847 0.0000 +172 C 6.3476 6.0000 -0.3476 3.9894 3.9893 0.0001 +173 H 0.9367 1.0000 0.0633 0.9833 0.9833 0.0000 +174 C 6.1640 6.0000 -0.1640 3.8790 3.8790 0.0000 +175 H 0.8942 1.0000 0.1058 0.9711 0.9711 0.0000 +176 C 6.2010 6.0000 -0.2010 3.8889 3.8889 0.0000 +177 H 0.9012 1.0000 0.0988 0.9704 0.9704 0.0000 +178 C 6.3740 6.0000 -0.3740 3.8982 3.8982 0.0000 +179 H 0.8731 1.0000 0.1269 0.9687 0.9687 -0.0000 +180 H 0.8519 1.0000 0.1481 0.9777 0.9777 -0.0000 +181 H 0.8865 1.0000 0.1135 0.9716 0.9716 0.0000 +182 C 6.4461 6.0000 -0.4461 3.8924 3.8924 0.0000 +183 H 0.8464 1.0000 0.1536 0.9849 0.9849 0.0000 +184 H 0.8701 1.0000 0.1299 0.9658 0.9658 0.0000 +185 H 0.8838 1.0000 0.1162 0.9588 0.9588 0.0000 +186 C 6.3965 6.0000 -0.3965 3.8650 3.8650 0.0000 +187 H 0.8673 1.0000 0.1327 0.9568 0.9568 0.0000 +188 H 0.8787 1.0000 0.1213 0.9737 0.9737 0.0000 +189 H 0.8761 1.0000 0.1239 0.9696 0.9696 -0.0000 +190 C 6.3733 6.0000 -0.3733 3.8762 3.8762 0.0000 +191 H 0.8885 1.0000 0.1115 0.9752 0.9752 0.0000 +192 H 0.8620 1.0000 0.1380 0.9796 0.9796 0.0000 +193 H 0.8716 1.0000 0.1284 0.9653 0.9653 0.0000 +194 C 6.1290 6.0000 -0.1290 3.8902 3.8901 0.0001 +195 H 0.9054 1.0000 0.0946 0.9699 0.9699 0.0000 +196 C 5.7673 6.0000 0.2327 3.6209 3.6208 0.0001 +197 C 6.3975 6.0000 -0.3975 3.8823 3.8823 0.0000 +198 H 0.8711 1.0000 0.1289 0.9800 0.9800 0.0000 +199 H 0.8751 1.0000 0.1249 0.9665 0.9665 0.0000 +200 H 0.8714 1.0000 0.1286 0.9600 0.9600 0.0000 +201 C 6.4322 6.0000 -0.4322 3.8809 3.8809 0.0000 +202 H 0.8705 1.0000 0.1295 0.9647 0.9647 0.0000 +203 H 0.8629 1.0000 0.1371 0.9803 0.9803 0.0000 +204 H 0.8805 1.0000 0.1195 0.9608 0.9608 0.0000 +205 C 6.3942 6.0000 -0.3942 3.8818 3.8818 0.0000 +206 H 0.8994 1.0000 0.1006 0.9893 0.9893 0.0000 +207 H 0.8831 1.0000 0.1169 0.9702 0.9702 0.0000 +208 H 0.8711 1.0000 0.1289 0.9755 0.9755 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-Fe, 1-Fe) : 0.5731 B( 0-Fe, 2-Fe) : 0.5692 B( 0-Fe, 3-Fe) : 0.7005 +B( 0-Fe, 5-S ) : 0.3426 B( 0-Fe, 6-S ) : 0.1199 B( 0-Fe, 7-S ) : 0.1390 +B( 0-Fe, 8-S ) : 0.9164 B( 0-Fe, 9-S ) : 0.4560 B( 0-Fe, 10-S ) : 0.7030 +B( 0-Fe, 11-S ) : 0.2000 B( 0-Fe, 12-S ) : 0.8046 B( 0-Fe, 24-C ) : 0.1033 +B( 1-Fe, 2-Fe) : 0.7568 B( 1-Fe, 3-Fe) : 0.4176 B( 1-Fe, 5-S ) : 0.6592 +B( 1-Fe, 6-S ) : 0.8493 B( 1-Fe, 7-S ) : 0.2107 B( 1-Fe, 8-S ) : 0.9041 +B( 1-Fe, 9-S ) : 0.7546 B( 1-Fe, 10-S ) : 0.3212 B( 1-Fe, 11-S ) : 0.1052 +B( 2-Fe, 3-Fe) : 0.8134 B( 2-Fe, 5-S ) : 0.4532 B( 2-Fe, 7-S ) : 0.4790 +B( 2-Fe, 8-S ) : 0.1468 B( 2-Fe, 9-S ) : 0.3206 B( 2-Fe, 10-S ) : 0.3376 +B( 2-Fe, 12-S ) : 0.1495 B( 2-Fe, 31-C ) : 0.1068 B( 3-Fe, 4-K ) : -0.1063 +B( 3-Fe, 5-S ) : 0.5100 B( 3-Fe, 6-S ) : 0.1009 B( 3-Fe, 8-S ) : 0.2639 +B( 3-Fe, 9-S ) : 0.5575 B( 3-Fe, 10-S ) : 0.3425 B( 3-Fe, 11-S ) : 0.6358 +B( 3-Fe, 79-C ) : 0.1131 B( 4-K , 5-S ) : 0.2831 B( 4-K , 7-S ) : 0.1639 +B( 4-K , 10-S ) : 0.3854 B( 4-K , 11-S ) : 0.1343 B( 6-S , 38-C ) : 1.0976 +B( 7-S , 18-C ) : 1.0300 B( 11-S , 44-C ) : 0.9584 B( 12-S , 13-C ) : 1.1469 +B( 13-C , 17-C ) : 1.2147 B( 13-C , 22-C ) : 1.2557 B( 14-C , 27-C ) : 0.6433 +B( 14-C , 38-C ) : 1.3139 B( 14-C ,128-C ) : 1.3741 B( 15-C , 22-C ) : 0.6238 +B( 15-C , 37-C ) : 1.2657 B( 15-C , 71-C ) : 1.2238 B( 16-C , 23-C ) : 0.6889 +B( 16-C , 38-C ) : 1.2096 B( 16-C , 53-C ) : 1.3792 B( 17-C , 28-C ) : 1.3682 +B( 17-C , 31-C ) : 0.6478 B( 18-C , 19-C ) : 1.2799 B( 18-C , 20-C ) : 1.2617 +B( 19-C , 21-C ) : 0.6704 B( 19-C , 83-C ) : 1.3925 B( 20-C , 30-C ) : 0.6567 +B( 20-C , 51-C ) : 1.3775 B( 21-C , 39-C ) : 1.1333 B( 21-C , 50-C ) : 1.1911 +B( 22-C , 25-C ) : 1.3542 B( 23-C , 61-C ) : 1.1975 B( 23-C , 91-C ) : 1.1858 +B( 24-C , 31-C ) : 1.1304 B( 24-C , 62-C ) : 1.0267 B( 24-C ,101-C ) : 1.3079 +B( 24-C ,130-C ) : 0.1016 B( 25-C , 26-H ) : 0.9945 B( 25-C , 57-C ) : 1.3641 +B( 27-C , 49-C ) : 1.2617 B( 27-C , 72-C ) : 1.2139 B( 28-C , 29-H ) : 0.9877 +B( 28-C , 57-C ) : 1.3724 B( 30-C , 69-C ) : 1.2179 B( 30-C , 90-C ) : 1.2159 +B( 31-C , 92-C ) : 1.2237 B( 32-C , 33-H ) : 1.0022 B( 32-C , 34-C ) : 1.2751 +B( 32-C , 39-C ) : 1.3547 B( 34-C , 35-C ) : 1.2966 B( 34-C ,107-C ) : 0.9203 +B( 35-C , 36-H ) : 0.9811 B( 35-C , 50-C ) : 1.3965 B( 37-C , 66-C ) : 1.3875 +B( 37-C ,150-C ) : 0.9359 B( 39-C , 45-C ) : 0.9867 B( 40-C , 41-H ) : 0.9838 +B( 40-C , 42-H ) : 0.9198 B( 40-C , 43-H ) : 0.9611 B( 40-C , 50-C ) : 0.9396 +B( 44-C , 59-C ) : 1.2784 B( 44-C , 68-C ) : 1.2608 B( 45-C , 46-H ) : 0.9826 +B( 45-C , 47-H ) : 0.9519 B( 45-C , 48-H ) : 0.9370 B( 49-C , 55-C ) : 1.3718 +B( 49-C ,103-C ) : 0.9008 B( 51-C , 52-H ) : 0.9840 B( 51-C , 73-C ) : 1.3726 +B( 53-C , 54-H ) : 0.9815 B( 53-C ,133-C ) : 1.3716 B( 55-C , 56-H ) : 0.9714 +B( 55-C ,127-C ) : 1.3347 B( 57-C , 58-H ) : 0.9887 B( 59-C , 85-C ) : 0.6583 +B( 59-C ,176-C ) : 1.3890 B( 60-C , 75-C ) : 1.2598 B( 60-C , 81-C ) : 1.3366 +B( 60-C ,136-C ) : 0.9186 B( 61-C ,158-C ) : 0.9426 B( 61-C ,172-C ) : 1.3828 +B( 62-C , 63-H ) : 0.9086 B( 62-C , 64-H ) : 0.9776 B( 62-C , 65-H ) : 0.9568 +B( 66-C , 67-H ) : 0.9910 B( 66-C , 80-C ) : 1.3301 B( 68-C , 79-C ) : 0.6528 +B( 68-C ,174-C ) : 1.3807 B( 69-C ,120-C ) : 0.9129 B( 69-C ,125-C ) : 1.4020 +B( 70-C , 79-C ) : 1.2080 B( 70-C , 86-C ) : 1.3807 B( 70-C , 97-C ) : 0.9766 +B( 71-C , 94-C ) : 1.3791 B( 71-C ,140-C ) : 0.9450 B( 72-C , 77-C ) : 1.4037 +B( 72-C ,112-C ) : 0.9453 B( 73-C , 74-H ) : 0.9874 B( 73-C , 83-C ) : 1.3793 +B( 75-C , 76-H ) : 1.0105 B( 75-C , 93-C ) : 1.3450 B( 77-C , 78-H ) : 1.0039 +B( 77-C ,127-C ) : 1.2984 B( 79-C ,135-C ) : 1.1746 B( 80-C , 94-C ) : 1.3252 +B( 80-C ,186-C ) : 0.9289 B( 81-C , 82-H ) : 0.9708 B( 81-C ,111-C ) : 1.3858 +B( 83-C , 84-H ) : 0.9832 B( 85-C , 93-C ) : 1.1842 B( 85-C ,111-C ) : 1.1711 +B( 86-C , 87-H ) : 0.9394 B( 86-C , 96-C ) : 1.3640 B( 88-C , 89-H ) : 0.9974 +B( 88-C , 96-C ) : 1.3090 B( 88-C ,135-C ) : 1.3912 B( 90-C ,144-C ) : 1.3774 +B( 90-C ,190-C ) : 0.9534 B( 91-C ,146-C ) : 0.9509 B( 91-C ,166-C ) : 1.3764 +B( 92-C ,131-C ) : 1.3659 B( 92-C ,178-C ) : 0.9487 B( 93-C ,162-C ) : 1.0167 +B( 94-C , 95-H ) : 0.9931 B( 96-C ,182-C ) : 0.9114 B( 97-C , 98-H ) : 0.9606 +B( 97-C , 99-H ) : 0.9690 B( 97-C ,100-H ) : 0.9197 B(101-C ,102-H ) : 0.9324 +B(101-C ,130-C ) : 1.3243 B(103-C ,104-H ) : 0.9745 B(103-C ,105-H ) : 0.9145 +B(103-C ,106-H ) : 0.9740 B(107-C ,108-H ) : 0.9578 B(107-C ,109-H ) : 0.9539 +B(107-C ,110-H ) : 0.9893 B(111-C ,168-C ) : 0.9564 B(112-C ,113-H ) : 0.9628 +B(112-C ,114-H ) : 0.9486 B(112-C ,115-H ) : 0.9794 B(116-C ,117-H ) : 0.9464 +B(116-C ,118-H ) : 0.9659 B(116-C ,119-H ) : 0.9855 B(116-C ,127-C ) : 0.9167 +B(120-C ,121-H ) : 0.9200 B(120-C ,122-H ) : 0.9740 B(120-C ,123-H ) : 0.9811 +B(124-C ,125-C ) : 1.3279 B(124-C ,144-C ) : 1.2693 B(124-C ,197-C ) : 0.9314 +B(125-C ,126-H ) : 0.9570 B(128-C ,129-H ) : 0.9909 B(128-C ,133-C ) : 1.3703 +B(130-C ,131-C ) : 1.2492 B(130-C ,201-C ) : 0.9099 B(131-C ,132-H ) : 1.0250 +B(133-C ,134-H ) : 0.9897 B(135-C ,154-C ) : 0.9522 B(136-C ,137-H ) : 0.9660 +B(136-C ,138-H ) : 0.9471 B(136-C ,139-H ) : 0.9858 B(140-C ,141-H ) : 0.9307 +B(140-C ,142-H ) : 0.9707 B(140-C ,143-H ) : 0.9784 B(144-C ,145-H ) : 1.0312 +B(146-C ,147-H ) : 0.9587 B(146-C ,148-H ) : 0.9761 B(146-C ,149-H ) : 0.9069 +B(150-C ,151-H ) : 0.9829 B(150-C ,152-H ) : 0.9765 B(150-C ,153-H ) : 0.9242 +B(154-C ,155-H ) : 0.9561 B(154-C ,156-H ) : 0.9784 B(154-C ,157-H ) : 0.9478 +B(158-C ,159-H ) : 0.9402 B(158-C ,160-H ) : 0.9675 B(158-C ,161-H ) : 0.9759 +B(162-C ,163-H ) : 0.9491 B(162-C ,164-H ) : 0.9356 B(162-C ,165-H ) : 0.9712 +B(166-C ,167-H ) : 0.9269 B(166-C ,196-C ) : 1.3462 B(168-C ,169-H ) : 0.9828 +B(168-C ,170-H ) : 0.9460 B(168-C ,171-H ) : 0.9414 B(172-C ,173-H ) : 1.0007 +B(172-C ,196-C ) : 1.3051 B(174-C ,175-H ) : 0.9833 B(174-C ,194-C ) : 1.3720 +B(176-C ,177-H ) : 0.9922 B(176-C ,194-C ) : 1.3722 B(178-C ,179-H ) : 0.9472 +B(178-C ,180-H ) : 0.9651 B(178-C ,181-H ) : 0.9752 B(182-C ,183-H ) : 0.9984 +B(182-C ,184-H ) : 0.9497 B(182-C ,185-H ) : 0.9461 B(186-C ,187-H ) : 0.9419 +B(186-C ,188-H ) : 0.9796 B(186-C ,189-H ) : 0.9732 B(190-C ,191-H ) : 0.9781 +B(190-C ,192-H ) : 0.9523 B(190-C ,193-H ) : 0.9481 B(194-C ,195-H ) : 0.9870 +B(196-C ,205-C ) : 0.9184 B(197-C ,198-H ) : 0.9897 B(197-C ,199-H ) : 0.9623 +B(197-C ,200-H ) : 0.9479 B(201-C ,202-H ) : 0.9464 B(201-C ,203-H ) : 0.9929 +B(201-C ,204-H ) : 0.9619 B(205-C ,206-H ) : 0.9584 B(205-C ,207-H ) : 0.9653 +B(205-C ,208-H ) : 0.9764 + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 464.000456729 +Total integrated beta density = 463.000485603 + + ATOM CHARGE SPIN + 0 Fe 0.063502 -2.281673 + 1 Fe 0.074726 2.645632 + 2 Fe 0.041988 2.537310 + 3 Fe 0.045832 -2.241288 + 4 K 0.223348 0.003682 + 5 S -0.090194 0.037441 + 6 S -0.091498 0.200712 + 7 S -0.122012 0.155760 + 8 S -0.073408 0.041863 + 9 S -0.063699 0.067944 + 10 S -0.098076 0.040048 + 11 S -0.122191 -0.142501 + 12 S -0.081994 -0.082392 + 13 C -0.001689 -0.008099 + 14 C 0.007464 0.010450 + 15 C -0.012429 -0.001028 + 16 C 0.009432 0.009798 + 17 C 0.003762 -0.010101 + 18 C 0.008679 0.013478 + 19 C 0.005790 0.008410 + 20 C 0.010427 0.008103 + 21 C -0.001751 0.001734 + 22 C 0.003728 -0.008916 + 23 C -0.009886 0.003622 + 24 C 0.019449 -0.008466 + 25 C -0.039099 0.000319 + 26 H 0.037972 -0.000118 + 27 C -0.009227 0.004145 + 28 C -0.038484 0.000086 + 29 H 0.037006 -0.000177 + 30 C -0.008791 0.001156 + 31 C -0.001374 -0.010451 + 32 C -0.056340 -0.000116 + 33 H 0.032710 0.000010 + 34 C 0.004841 0.000239 + 35 C -0.041105 -0.000186 + 36 H 0.038747 -0.000012 + 37 C 0.005928 -0.000454 + 38 C 0.005787 0.017078 + 39 C 0.004838 0.001213 + 40 C -0.079034 0.000019 + 41 H 0.033557 -0.000194 + 42 H 0.033332 -0.000057 + 43 H 0.031736 0.000145 + 44 C 0.006154 -0.011292 + 45 C -0.075815 0.001186 + 46 H 0.031278 0.000077 + 47 H 0.036916 0.000082 + 48 H 0.031236 0.001688 + 49 C 0.010205 0.002166 + 50 C 0.019116 0.000322 + 51 C -0.033934 0.000273 + 52 H 0.039909 0.000227 + 53 C -0.035948 -0.000018 + 54 H 0.038365 0.000265 + 55 C -0.051351 0.000131 + 56 H 0.029860 0.000011 + 57 C -0.046465 -0.008925 + 58 H 0.037393 -0.000736 + 59 C 0.003289 -0.010050 + 60 C 0.004416 -0.000558 + 61 C 0.005486 0.002058 + 62 C -0.080270 -0.000080 + 63 H 0.030325 0.000269 + 64 H 0.027867 0.000199 + 65 H 0.030437 -0.000444 + 66 C -0.049932 -0.000329 + 67 H 0.031517 -0.000031 + 68 C 0.012270 -0.009522 + 69 C 0.010060 0.000195 + 70 C 0.009539 0.000008 + 71 C 0.004989 -0.000912 + 72 C 0.005344 0.002843 + 73 C -0.040823 0.005955 + 74 H 0.040143 0.000475 + 75 C -0.051126 -0.000039 + 76 H 0.040126 0.000004 + 77 C -0.053810 0.000129 + 78 H 0.029037 0.000028 + 79 C -0.010500 -0.002595 + 80 C 0.003243 -0.000152 + 81 C -0.045196 -0.000057 + 82 H 0.035214 -0.000025 + 83 C -0.037154 0.000155 + 84 H 0.037616 0.000228 + 85 C -0.001377 -0.002176 + 86 C -0.047241 0.001758 + 87 H 0.029120 -0.000328 + 88 C -0.048731 -0.000236 + 89 H 0.030440 -0.000018 + 90 C 0.006401 0.000876 + 91 C 0.012888 0.001802 + 92 C 0.010108 -0.002938 + 93 C 0.011195 -0.001184 + 94 C -0.051635 -0.000258 + 95 H 0.031051 -0.000036 + 96 C 0.005063 0.000112 + 97 C -0.080862 -0.000215 + 98 H 0.030144 -0.000003 + 99 H 0.024405 -0.000687 + 100 H 0.026363 0.000027 + 101 C -0.038405 0.000294 + 102 H 0.030800 -0.000001 + 103 C -0.078041 0.000891 + 104 H 0.027958 0.000691 + 105 H 0.028851 0.000266 + 106 H 0.032110 0.000033 + 107 C -0.070946 0.000008 + 108 H 0.039495 -0.000023 + 109 H 0.038313 0.000013 + 110 H 0.032209 0.000002 + 111 C 0.014277 -0.001612 + 112 C -0.080816 0.000583 + 113 H 0.030027 0.000091 + 114 H 0.029806 0.000733 + 115 H 0.029220 0.000020 + 116 C -0.077304 0.000119 + 117 H 0.034118 0.000101 + 118 H 0.030828 0.000085 + 119 H 0.029616 0.000006 + 120 C -0.079576 0.000350 + 121 H 0.030005 -0.000057 + 122 H 0.032405 0.000310 + 123 H 0.030681 0.000344 + 124 C 0.003455 0.000278 + 125 C -0.048954 0.000223 + 126 H 0.031503 0.000087 + 127 C -0.000161 0.001454 + 128 C -0.038832 0.000289 + 129 H 0.037363 0.000381 + 130 C 0.010936 -0.000422 + 131 C -0.047120 0.005445 + 132 H 0.029012 0.000318 + 133 C -0.042456 0.007259 + 134 H 0.037276 0.000570 + 135 C 0.006707 -0.000790 + 136 C -0.069846 -0.000043 + 137 H 0.038834 -0.000016 + 138 H 0.040461 -0.000050 + 139 H 0.034916 -0.000003 + 140 C -0.080039 -0.000508 + 141 H 0.032083 -0.000092 + 142 H 0.031494 -0.000009 + 143 H 0.027977 -0.000675 + 144 C -0.051469 0.000246 + 145 H 0.029911 0.000034 + 146 C -0.083890 -0.000159 + 147 H 0.023143 -0.000879 + 148 H 0.024957 -0.000219 + 149 H 0.026951 0.000010 + 150 C -0.079294 -0.000154 + 151 H 0.030126 -0.000206 + 152 H 0.031826 -0.000011 + 153 H 0.031973 -0.000044 + 154 C -0.082283 -0.002029 + 155 H 0.028623 -0.000272 + 156 H 0.029774 -0.000172 + 157 H 0.023196 -0.002127 + 158 C -0.083523 0.002774 + 159 H 0.023727 0.002858 + 160 H 0.028400 0.000212 + 161 H 0.028498 0.000282 + 162 C -0.074364 0.000325 + 163 H 0.034428 0.000746 + 164 H 0.035869 -0.000012 + 165 H 0.033450 -0.000055 + 166 C -0.046177 0.001260 + 167 H 0.029412 -0.000310 + 168 C -0.075710 -0.000513 + 169 H 0.032397 -0.000026 + 170 H 0.036838 -0.000064 + 171 H 0.034290 -0.000754 + 172 C -0.053519 0.000910 + 173 H 0.027815 0.000111 + 174 C -0.032966 0.000172 + 175 H 0.040584 -0.000093 + 176 C -0.039908 -0.000107 + 177 H 0.036862 -0.000280 + 178 C -0.078531 -0.000012 + 179 H 0.030832 -0.000076 + 180 H 0.035837 -0.000044 + 181 H 0.029921 0.000054 + 182 C -0.077447 -0.000078 + 183 H 0.031543 -0.000012 + 184 H 0.032995 -0.000076 + 185 H 0.029798 -0.000038 + 186 C -0.076419 -0.000011 + 187 H 0.033656 -0.000011 + 188 H 0.032223 0.000000 + 189 H 0.032495 -0.000006 + 190 C -0.082706 0.001868 + 191 H 0.029014 0.000152 + 192 H 0.024364 0.002221 + 193 H 0.030196 0.000181 + 194 C -0.041907 -0.007433 + 195 H 0.039706 -0.000600 + 196 C 0.002315 0.001107 + 197 C -0.076430 0.000021 + 198 H 0.031936 0.000008 + 199 H 0.033064 0.000015 + 200 H 0.033911 0.000016 + 201 C -0.076362 -0.000099 + 202 H 0.029225 -0.000034 + 203 H 0.033685 0.000135 + 204 H 0.028966 0.000067 + 205 C -0.078059 0.000166 + 206 H 0.031005 0.000173 + 207 H 0.029528 0.000023 + 208 H 0.031868 0.000024 + + TOTAL -0.000942 0.999971 + +------- +TIMINGS +------- + +Total SCF time: 0 days 4 hours 21 min 48 sec + +Total time .... 15708.014 sec +Sum of individual times .... 17997.981 sec (114.6%) + +Fock matrix formation .... 13016.517 sec ( 82.9%) + Split-RI-J .... 9330.053 sec ( 71.7% of F) + XC integration .... 3515.624 sec ( 27.0% of F) + Basis function eval. .... 150.878 sec ( 4.3% of XC) + Density eval. .... 1375.276 sec ( 39.1% of XC) + XC-Functional eval. .... 9.312 sec ( 0.3% of XC) + XC-Potential eval. .... 796.976 sec ( 22.7% of XC) +Diagonalization .... 601.672 sec ( 3.8%) +Density matrix formation .... 493.471 sec ( 3.1%) +Population analysis .... 217.865 sec ( 1.4%) +Initial guess .... 30.975 sec ( 0.2%) +Orbital Transformation .... 3225.420 sec ( 20.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 376.635 sec ( 2.4%) +Grid generation .... 33.462 sec ( 0.2%) +-------------------------- +UHF CORRESPONDING ORBITALS +-------------------------- +Transforming orbitals ... done +Choosing virtual orbitals in the orth. comp. ... done + + ***UHF Corresponding Orbitals were saved in orca.uco*** + + +Now the overlap between the corresponding orbitals will be plotted +Since there are an equal number of alpha and beta orbitals each orbital in the +alpha set is matched by an orbital in the beta set. If all overlaps are close to +one you have a normal UHF solution with some spin polarization +If you have a broken symmetry solution there will be overlaps that are +significantly smaller than one. These orbitals are the non-orthogonal magnetic +orbitals of the broken symmetry UHF solution. + +---------------------- + Orbital Overlap(*) +---------------------- + 0: 1.00000 + 1: 1.00000 + 2: 1.00000 + 3: 1.00000 + 4: 1.00000 + 5: 1.00000 + 6: 1.00000 + 7: 1.00000 + 8: 1.00000 + 9: 1.00000 + 10: 1.00000 + 11: 1.00000 + 12: 1.00000 + 13: 1.00000 + 14: 1.00000 + 15: 1.00000 + 16: 1.00000 + 17: 1.00000 + 18: 1.00000 + 19: 1.00000 + 20: 1.00000 + 21: 1.00000 + 22: 1.00000 + 23: 1.00000 + 24: 1.00000 + 25: 1.00000 + 26: 1.00000 + 27: 1.00000 + 28: 1.00000 + 29: 1.00000 + 30: 1.00000 + 31: 1.00000 + 32: 1.00000 + 33: 1.00000 + 34: 1.00000 + 35: 1.00000 + 36: 1.00000 + 37: 1.00000 + 38: 1.00000 + 39: 1.00000 + 40: 1.00000 + 41: 1.00000 + 42: 1.00000 + 43: 1.00000 + 44: 1.00000 + 45: 1.00000 + 46: 1.00000 + 47: 1.00000 + 48: 1.00000 + 49: 1.00000 + 50: 1.00000 + 51: 1.00000 + 52: 1.00000 + 53: 1.00000 + 54: 1.00000 + 55: 1.00000 + 56: 1.00000 + 57: 1.00000 + 58: 1.00000 + 59: 1.00000 + 60: 1.00000 + 61: 1.00000 + 62: 1.00000 + 63: 1.00000 + 64: 1.00000 + 65: 1.00000 + 66: 1.00000 + 67: 1.00000 + 68: 1.00000 + 69: 1.00000 + 70: 1.00000 + 71: 1.00000 + 72: 1.00000 + 73: 1.00000 + 74: 1.00000 + 75: 1.00000 + 76: 1.00000 + 77: 1.00000 + 78: 1.00000 + 79: 1.00000 + 80: 1.00000 + 81: 1.00000 + 82: 1.00000 + 83: 1.00000 + 84: 1.00000 + 85: 1.00000 + 86: 1.00000 + 87: 1.00000 + 88: 1.00000 + 89: 1.00000 + 90: 1.00000 + 91: 1.00000 + 92: 1.00000 + 93: 1.00000 + 94: 1.00000 + 95: 1.00000 + 96: 1.00000 + 97: 1.00000 + 98: 1.00000 + 99: 1.00000 + 100: 1.00000 + 101: 1.00000 + 102: 1.00000 + 103: 1.00000 + 104: 1.00000 + 105: 1.00000 + 106: 1.00000 + 107: 1.00000 + 108: 1.00000 + 109: 1.00000 + 110: 1.00000 + 111: 1.00000 + 112: 1.00000 + 113: 1.00000 + 114: 1.00000 + 115: 1.00000 + 116: 1.00000 + 117: 1.00000 + 118: 1.00000 + 119: 1.00000 + 120: 1.00000 + 121: 1.00000 + 122: 1.00000 + 123: 1.00000 + 124: 1.00000 + 125: 1.00000 + 126: 1.00000 + 127: 1.00000 + 128: 1.00000 + 129: 1.00000 + 130: 1.00000 + 131: 1.00000 + 132: 1.00000 + 133: 1.00000 + 134: 1.00000 + 135: 1.00000 + 136: 1.00000 + 137: 1.00000 + 138: 1.00000 + 139: 1.00000 + 140: 1.00000 + 141: 1.00000 + 142: 1.00000 + 143: 1.00000 + 144: 1.00000 + 145: 1.00000 + 146: 1.00000 + 147: 1.00000 + 148: 1.00000 + 149: 1.00000 + 150: 1.00000 + 151: 1.00000 + 152: 1.00000 + 153: 1.00000 + 154: 1.00000 + 155: 1.00000 + 156: 1.00000 + 157: 1.00000 + 158: 1.00000 + 159: 1.00000 + 160: 1.00000 + 161: 1.00000 + 162: 1.00000 + 163: 1.00000 + 164: 1.00000 + 165: 1.00000 + 166: 1.00000 + 167: 1.00000 + 168: 1.00000 + 169: 1.00000 + 170: 1.00000 + 171: 1.00000 + 172: 1.00000 + 173: 1.00000 + 174: 1.00000 + 175: 1.00000 + 176: 1.00000 + 177: 1.00000 + 178: 1.00000 + 179: 1.00000 + 180: 1.00000 + 181: 1.00000 + 182: 1.00000 + 183: 1.00000 + 184: 1.00000 + 185: 1.00000 + 186: 1.00000 + 187: 1.00000 + 188: 1.00000 + 189: 1.00000 + 190: 1.00000 + 191: 1.00000 + 192: 1.00000 + 193: 1.00000 + 194: 1.00000 + 195: 1.00000 + 196: 1.00000 + 197: 1.00000 + 198: 1.00000 + 199: 1.00000 + 200: 1.00000 + 201: 1.00000 + 202: 1.00000 + 203: 1.00000 + 204: 1.00000 + 205: 1.00000 + 206: 1.00000 + 207: 1.00000 + 208: 1.00000 + 209: 1.00000 + 210: 1.00000 + 211: 1.00000 + 212: 1.00000 + 213: 1.00000 + 214: 1.00000 + 215: 1.00000 + 216: 1.00000 + 217: 1.00000 + 218: 1.00000 + 219: 1.00000 + 220: 1.00000 + 221: 1.00000 + 222: 1.00000 + 223: 1.00000 + 224: 1.00000 + 225: 1.00000 + 226: 1.00000 + 227: 1.00000 + 228: 1.00000 + 229: 1.00000 + 230: 1.00000 + 231: 1.00000 + 232: 1.00000 + 233: 1.00000 + 234: 1.00000 + 235: 1.00000 + 236: 1.00000 + 237: 1.00000 + 238: 1.00000 + 239: 1.00000 + 240: 1.00000 + 241: 1.00000 + 242: 1.00000 + 243: 1.00000 + 244: 1.00000 + 245: 1.00000 + 246: 1.00000 + 247: 1.00000 + 248: 1.00000 + 249: 1.00000 + 250: 1.00000 + 251: 1.00000 + 252: 1.00000 + 253: 1.00000 + 254: 1.00000 + 255: 1.00000 + 256: 1.00000 + 257: 1.00000 + 258: 1.00000 + 259: 1.00000 + 260: 1.00000 + 261: 1.00000 + 262: 1.00000 + 263: 1.00000 + 264: 1.00000 + 265: 1.00000 + 266: 1.00000 + 267: 1.00000 + 268: 1.00000 + 269: 1.00000 + 270: 1.00000 + 271: 1.00000 + 272: 1.00000 + 273: 1.00000 + 274: 1.00000 + 275: 1.00000 + 276: 1.00000 + 277: 1.00000 + 278: 1.00000 + 279: 1.00000 + 280: 1.00000 + 281: 1.00000 + 282: 1.00000 + 283: 1.00000 + 284: 1.00000 + 285: 1.00000 + 286: 1.00000 + 287: 1.00000 + 288: 1.00000 + 289: 1.00000 + 290: 1.00000 + 291: 1.00000 + 292: 1.00000 + 293: 1.00000 + 294: 1.00000 + 295: 1.00000 + 296: 1.00000 + 297: 1.00000 + 298: 1.00000 + 299: 1.00000 + 300: 1.00000 + 301: 1.00000 + 302: 1.00000 + 303: 1.00000 + 304: 1.00000 + 305: 1.00000 + 306: 1.00000 + 307: 1.00000 + 308: 1.00000 + 309: 1.00000 + 310: 1.00000 + 311: 1.00000 + 312: 1.00000 + 313: 1.00000 + 314: 1.00000 + 315: 1.00000 + 316: 1.00000 + 317: 1.00000 + 318: 1.00000 + 319: 1.00000 + 320: 1.00000 + 321: 1.00000 + 322: 1.00000 + 323: 1.00000 + 324: 1.00000 + 325: 1.00000 + 326: 1.00000 + 327: 1.00000 + 328: 1.00000 + 329: 1.00000 + 330: 1.00000 + 331: 1.00000 + 332: 1.00000 + 333: 1.00000 + 334: 1.00000 + 335: 1.00000 + 336: 1.00000 + 337: 1.00000 + 338: 1.00000 + 339: 1.00000 + 340: 1.00000 + 341: 1.00000 + 342: 1.00000 + 343: 1.00000 + 344: 1.00000 + 345: 1.00000 + 346: 1.00000 + 347: 1.00000 + 348: 1.00000 + 349: 1.00000 + 350: 1.00000 + 351: 1.00000 + 352: 1.00000 + 353: 1.00000 + 354: 1.00000 + 355: 1.00000 + 356: 1.00000 + 357: 1.00000 + 358: 1.00000 + 359: 1.00000 + 360: 1.00000 + 361: 1.00000 + 362: 1.00000 + 363: 1.00000 + 364: 1.00000 + 365: 1.00000 + 366: 1.00000 + 367: 1.00000 + 368: 1.00000 + 369: 1.00000 + 370: 1.00000 + 371: 1.00000 + 372: 1.00000 + 373: 1.00000 + 374: 1.00000 + 375: 1.00000 + 376: 1.00000 + 377: 1.00000 + 378: 1.00000 + 379: 1.00000 + 380: 1.00000 + 381: 1.00000 + 382: 1.00000 + 383: 1.00000 + 384: 1.00000 + 385: 1.00000 + 386: 1.00000 + 387: 1.00000 + 388: 1.00000 + 389: 1.00000 + 390: 1.00000 + 391: 1.00000 + 392: 1.00000 + 393: 1.00000 + 394: 1.00000 + 395: 1.00000 + 396: 1.00000 + 397: 1.00000 + 398: 1.00000 + 399: 1.00000 + 400: 1.00000 + 401: 1.00000 + 402: 1.00000 + 403: 1.00000 + 404: 1.00000 + 405: 0.99999 + 406: 0.99999 + 407: 0.99999 + 408: 0.99999 + 409: 0.99999 + 410: 0.99999 + 411: 0.99999 + 412: 0.99999 + 413: 0.99999 + 414: 0.99999 + 415: 0.99999 + 416: 0.99999 + 417: 0.99999 + 418: 0.99999 + 419: 0.99998 + 420: 0.99998 + 421: 0.99998 + 422: 0.99998 + 423: 0.99998 + 424: 0.99998 + 425: 0.99998 + 426: 0.99998 + 427: 0.99997 + 428: 0.99997 + 429: 0.99997 + 430: 0.99996 + 431: 0.99995 + 432: 0.99995 + 433: 0.99993 + 434: 0.99991 + 435: 0.99989 + 436: 0.99987 + 437: 0.99971 + 438: 0.99966 + 439: 0.99962 + 440: 0.99958 + 441: 0.99953 + 442: 0.99946 + 443: 0.99939 + 444: 0.99934 + 445: 0.99929 + 446: 0.99921 + 447: 0.99912 + 448: 0.99905 + 449: 0.99898 + 450: 0.99886 + 451: 0.99830 + 452: 0.99817 + 453: 0.99552 + 454: 0.96995 + 455: 0.85282 + 456: 0.78403 + 457: 0.72392 + 458: 0.69211 + 459: 0.61876 + 460: 0.55529 + 461: 0.43171 + 462: 0.12107 + 463: -0.00000 +(*) the overlap is weighted by the product of occupation numbers + NOTE: the whole analysis is not valid for fractional occupations + +------------------------------------------ +BROKEN SYMMETRY MAGNETIC COUPLING ANALYSIS +------------------------------------------ + +S(High-Spin) = 9.5 +(High-Spin) = 99.8007 +(BrokenSym) = 5.6082 +E(High-Spin) = -12553.431266 Eh +E(BrokenSym) = -12553.569655 Eh +E(High-Spin)-E(BrokenSym)= 3.7657 eV 30370.078 cm**-1 (ANTIFERROMAGNETIC coupling) + + --------------------------------------------------------- + | Spin-Hamiltonian Analysis based on H(HDvV)= -2J*SA*SB | + ------- ----------- + | J(1) = -336.51 cm**-1 (from -(E[HS]-E[BS])/Smax**2) | + | J(2) = -304.46 cm**-1 (from -(E[HS]-E[BS])/(Smax*(Smax+1)) | + | J(3) = -322.43 cm**-1 (from -(E[HS]-E[BS])/(HS-BS)) | + ------------------------------------------------------------------------- + + J(1): (a) A.P. Ginsberg J. Am. Chem. Soc. 102 (1980), 111 + (b) L. Noodleman J. Chem. Phys. 74 (1981), 5737 + (c) L. Noodleman E.R. Davidson Chem. Phys. 109 (1985), 131 + J(2) (d) A. Bencini D. Gatteschi J. Am. Chem. Soc. 108 (1980), 5763 + J(3) (e) K. Yamaguchi Y. Takahara T. Fueno in: V.H. Smith (Ed.) + Applied Quantum Chemistry. Reidel, Dordrecht (1986), pp 155 + (f) T.Soda et al. Chem. Phys. Lett., 319, (2000), 223 + +------- +TIMINGS +------- + +Total SCF time: 0 days 5 hours 32 min 38 sec + +Total time .... 19958.533 sec +Sum of individual times .... 16768.241 sec ( 84.0%) + +Fock matrix formation .... 0.000 sec ( 0.0%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 16768.241 sec ( 84.0%) +Initial guess .... 0.000 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +Grid generation .... 0.000 sec ( 0.0%) + +Maximum memory used throughout the entire SCF-calculation: 2748.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING Becke-Johnson damping +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 4 + +molecular C6(AA) [au] = 618126.423977 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + a1 scaling factor : 0.4289 + s8 scaling factor : 0.7875 + a2 scaling factor : 4.4407 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -291.506708138564 -0.464545459618 + E6 /kcal : -200.888247619 + E8 /kcal : -90.618460520 + % E8 : 31.086235064 + +------------------------- ---------------- +Dispersion correction -0.464545460 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -12554.034200669945 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Nuclear properties (Hyperfine,Quadrupole) + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... orca.gbw +Electron density ... orca.scfp +The origin for moment calculation is the CENTER OF MASS = (26.305204, 23.132749 12.024590) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.25011 -17.93099 -5.25989 +Nuclear contribution : 0.29702 15.21537 4.82530 + ----------------------------------------- +Total Dipole Moment : -0.95309 -2.71562 -0.43458 + ----------------------------------------- +Magnitude (a.u.) : 2.91064 +Magnitude (Debye) : 7.39825 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.000559 0.000453 0.000439 +Rotational constants in MHz : 16.772841 13.577758 13.158188 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -2.543069 -1.033146 -0.968095 +x,y,z [Debye]: -6.463968 -2.626049 -2.460703 + + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA EPR/NMR CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Electron density ... orca.scfp +Spin density ... orca.scfr +Multiplicity ... 2 +g-tensor ... 0 +NMR chemical shifts ... 0 +NMR spin-spin couplings ... 0 +NMR spectrum ... 0 +Number of nuclei for epr/nmr ... 4 + Nucleus: 0Fe + Hyperfine : Isotope= 57 I= 0.500 P= 17.280 + Quadrupole: Isotope= 57 I= 0.500 Q= 0.160 + Spin-Orbit: Zeff= 13.910 + Nuclear Spin-Spin: Gn= 0.000 + EPRNMR Input: + rho(0)=Y f(grad)=Y a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=N spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 1Fe + Hyperfine : Isotope= 57 I= 0.500 P= 17.280 + Quadrupole: Isotope= 57 I= 0.500 Q= 0.160 + Spin-Orbit: Zeff= 13.910 + Nuclear Spin-Spin: Gn= 0.000 + EPRNMR Input: + rho(0)=Y f(grad)=Y a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=N spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 2Fe + Hyperfine : Isotope= 57 I= 0.500 P= 17.280 + Quadrupole: Isotope= 57 I= 0.500 Q= 0.160 + Spin-Orbit: Zeff= 13.910 + Nuclear Spin-Spin: Gn= 0.000 + EPRNMR Input: + rho(0)=Y f(grad)=Y a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=N spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 3Fe + Hyperfine : Isotope= 57 I= 0.500 P= 17.280 + Quadrupole: Isotope= 57 I= 0.500 Q= 0.160 + Spin-Orbit: Zeff= 13.910 + Nuclear Spin-Spin: Gn= 0.000 + EPRNMR Input: + rho(0)=Y f(grad)=Y a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=N spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + +----------------------------------------- +ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE +----------------------------------------- + + ----------------------------------------------------------- + Nucleus 0Fe: A:ISTP= 57 I= 0.5 P= 17.2798 MHz/au**3 + Q:ISTP= 57 I= 0.5 Q= 0.1600 barn + ----------------------------------------------------------- + Raw EFG matrix (all values in a.u.**-3): + ----------------------------------- + 0.2051 0.0475 0.1617 + 0.0475 -0.5417 0.1039 + 0.1617 0.1039 0.3366 + + V(El) 0.4247 0.6722 -1.0969 + V(Nuc) -0.3279 -0.2141 0.5420 + ---------- ---------- ---------- + V(Tot) 0.0968 0.4581 -0.5550 + Orientation: + X -0.8342613 0.5499922 -0.0389445 + Y 0.0275502 0.1121255 0.9933121 + Z 0.5506805 0.8276089 -0.1086943 + +Note: Tensor is right-handed + +Moessbauer quadrupole splitting parameter (proper coordinate system) + e**2qQ = -20.863035 MHz = -1.798538 mm/s + eta = 0.651064 + Delta-EQ=(1/2{e**2qQ}*sqrt(1+1/3*eta**2) = -11.144136 MHz = -0.960701 mm/s + RHO(0)= 11821.892455723 a.u.**-3 + + ----------------------------------------------------------- + Nucleus 1Fe: A:ISTP= 57 I= 0.5 P= 17.2798 MHz/au**3 + Q:ISTP= 57 I= 0.5 Q= 0.1600 barn + ----------------------------------------------------------- + Raw EFG matrix (all values in a.u.**-3): + ----------------------------------- + 0.0404 -0.1603 -0.2618 + -0.1603 0.0595 0.0606 + -0.2618 0.0606 -0.1000 + + V(El) 0.2822 -1.0298 0.7476 + V(Nuc) -0.3127 0.7213 -0.4086 + ---------- ---------- ---------- + V(Tot) -0.0305 -0.3085 0.3390 + Orientation: + X 0.3108581 -0.6371144 -0.7053032 + Y 0.8458407 -0.1530132 0.5110190 + Z -0.4334983 -0.7554285 0.4913319 + +Note: Tensor is right-handed + +Moessbauer quadrupole splitting parameter (proper coordinate system) + e**2qQ = 12.743205 MHz = 1.098552 mm/s + eta = 0.820297 + Delta-EQ=(1/2{e**2qQ}*sqrt(1+1/3*eta**2) = 7.050044 MHz = 0.607762 mm/s + RHO(0)= 11821.955495631 a.u.**-3 + + ----------------------------------------------------------- + Nucleus 2Fe: A:ISTP= 57 I= 0.5 P= 17.2798 MHz/au**3 + Q:ISTP= 57 I= 0.5 Q= 0.1600 barn + ----------------------------------------------------------- + Raw EFG matrix (all values in a.u.**-3): + ----------------------------------- + 0.3997 -0.1614 0.0804 + -0.1614 -0.3677 -0.1089 + 0.0804 -0.1089 -0.0320 + + V(El) 0.0277 -0.7435 0.7157 + V(Nuc) -0.0591 0.3214 -0.2623 + ---------- ---------- ---------- + V(Tot) -0.0314 -0.4221 0.4535 + Orientation: + X -0.2479708 0.1653953 -0.9545443 + Y -0.1886388 0.9582145 0.2150357 + Z 0.9502241 0.2333867 -0.2064093 + +Note: Tensor is right-handed + +Moessbauer quadrupole splitting parameter (proper coordinate system) + e**2qQ = 17.047346 MHz = 1.469599 mm/s + eta = 0.861634 + Delta-EQ=(1/2{e**2qQ}*sqrt(1+1/3*eta**2) = 9.520111 MHz = 0.820699 mm/s + RHO(0)= 11821.831474737 a.u.**-3 + + ----------------------------------------------------------- + Nucleus 3Fe: A:ISTP= 57 I= 0.5 P= 17.2798 MHz/au**3 + Q:ISTP= 57 I= 0.5 Q= 0.1600 barn + ----------------------------------------------------------- + Raw EFG matrix (all values in a.u.**-3): + ----------------------------------- + 0.1102 -0.2596 0.0870 + -0.2596 -0.3253 0.2435 + 0.0870 0.2435 0.2151 + + V(El) 0.5029 0.5220 -1.0249 + V(Nuc) -0.2782 -0.2119 0.4900 + ---------- ---------- ---------- + V(Tot) 0.2248 0.3101 -0.5349 + Orientation: + X 0.9125938 -0.1211569 -0.3905042 + Y -0.3157227 0.3980389 -0.8613270 + Z 0.2597915 0.9093328 0.3249958 + +Note: Tensor is right-handed + +Moessbauer quadrupole splitting parameter (proper coordinate system) + e**2qQ = -20.108169 MHz = -1.733463 mm/s + eta = 0.159512 + Delta-EQ=(1/2{e**2qQ}*sqrt(1+1/3*eta**2) = -10.096631 MHz = -0.870399 mm/s + RHO(0)= 11822.049028714 a.u.**-3 + + +-------------------------------------------------------------------------------- + +Maximum memory used throughout the entire EPRNMR-calculation: 1468.3 MB + +Timings for individual modules: + +Sum of individual times ... 20082.429 sec (= 334.707 min) +GTO integral calculation ... 19.131 sec (= 0.319 min) 0.1 % +SCF iterations ... 20024.408 sec (= 333.740 min) 99.7 % +EPR/NMR calculation ... 38.891 sec (= 0.648 min) 0.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 5 hours 34 minutes 50 seconds 189 msec diff --git a/src/Utils/Tests/Scf/LcaoTest.cpp b/src/Utils/Tests/Scf/LcaoTest.cpp index 77a922b..1670595 100644 --- a/src/Utils/Tests/Scf/LcaoTest.cpp +++ b/src/Utils/Tests/Scf/LcaoTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/DensityMatrixBuilderTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/DensityMatrixBuilderTest.cpp index 9d24436..88c48f2 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/DensityMatrixBuilderTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/DensityMatrixBuilderTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/ElectronicOccupationTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/ElectronicOccupationTest.cpp index 96d4ca3..996b361 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/ElectronicOccupationTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/ElectronicOccupationTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilderTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilderTest.cpp index 09eae6f..a61f99a 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilderTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilderTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/HFWaveFunctionOverlapTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/HFWaveFunctionOverlapTest.cpp index 25d7dc2..5886104 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/HFWaveFunctionOverlapTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/HFWaveFunctionOverlapTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/HomoLumoGapCalculatorTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/HomoLumoGapCalculatorTest.cpp index 2e23349..4c763ac 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/HomoLumoGapCalculatorTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/HomoLumoGapCalculatorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/MolecularOrbitalsManipulationTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/MolecularOrbitalsManipulationTest.cpp index 6a05adc..9e533dc 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/MolecularOrbitalsManipulationTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/MolecularOrbitalsManipulationTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/OccupiedMolecularOrbitalsTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/OccupiedMolecularOrbitalsTest.cpp index b8f4ce2..bbac7a6 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/OccupiedMolecularOrbitalsTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/OccupiedMolecularOrbitalsTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Scf/LcaoUtils/SpinContaminationTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/SpinContaminationTest.cpp index b5acc37..0f99b6d 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/SpinContaminationTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/SpinContaminationTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Scf/LcaoUtils/SpinContamination.h" diff --git a/src/Utils/Tests/Scf/LcaoUtils/SpinModeTest.cpp b/src/Utils/Tests/Scf/LcaoUtils/SpinModeTest.cpp index 5b8ed14..37e9b43 100644 --- a/src/Utils/Tests/Scf/LcaoUtils/SpinModeTest.cpp +++ b/src/Utils/Tests/Scf/LcaoUtils/SpinModeTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Scf/LcaoUtils/SpinMode.h" diff --git a/src/Utils/Tests/Scf/RepulsionCalculatorTest.cpp b/src/Utils/Tests/Scf/RepulsionCalculatorTest.cpp index 607e468..993ba31 100644 --- a/src/Utils/Tests/Scf/RepulsionCalculatorTest.cpp +++ b/src/Utils/Tests/Scf/RepulsionCalculatorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Solvation/MolecularSurfaceTest.cpp b/src/Utils/Tests/Solvation/MolecularSurfaceTest.cpp index 6df8e1d..1357f5a 100644 --- a/src/Utils/Tests/Solvation/MolecularSurfaceTest.cpp +++ b/src/Utils/Tests/Solvation/MolecularSurfaceTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry.h" @@ -11,7 +11,6 @@ #include "Utils/Typenames.h" #include #include -#include using namespace testing; namespace Scine { diff --git a/src/Utils/Tests/Solvation/SoluteSolventComplexTest.cpp b/src/Utils/Tests/Solvation/SoluteSolventComplexTest.cpp index ee9b0ce..f9f7406 100644 --- a/src/Utils/Tests/Solvation/SoluteSolventComplexTest.cpp +++ b/src/Utils/Tests/Solvation/SoluteSolventComplexTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Solvation/RandomIndexGenerator.h" diff --git a/src/Utils/Tests/Strings.h b/src/Utils/Tests/Strings.h index e3d0bc8..bac633b 100644 --- a/src/Utils/Tests/Strings.h +++ b/src/Utils/Tests/Strings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Strings.h" diff --git a/src/Utils/Tests/Technical/CloneInterfaceTest.cpp b/src/Utils/Tests/Technical/CloneInterfaceTest.cpp index ff95681..4cff22d 100644 --- a/src/Utils/Tests/Technical/CloneInterfaceTest.cpp +++ b/src/Utils/Tests/Technical/CloneInterfaceTest.cpp @@ -1,7 +1,7 @@ /** * @file CloneInterface.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Tests/Technical/UniqueIdentifierTest.cpp b/src/Utils/Tests/Technical/UniqueIdentifierTest.cpp index 9cebb6b..27333f6 100644 --- a/src/Utils/Tests/Technical/UniqueIdentifierTest.cpp +++ b/src/Utils/Tests/Technical/UniqueIdentifierTest.cpp @@ -1,9 +1,10 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ +#include "Utils/MSVCCompatibility.h" #include #include diff --git a/src/Utils/Tests/UniversalSettings/BoolDescriptorTest.cpp b/src/Utils/Tests/UniversalSettings/BoolDescriptorTest.cpp index 4e7a349..8cf3363 100644 --- a/src/Utils/Tests/UniversalSettings/BoolDescriptorTest.cpp +++ b/src/Utils/Tests/UniversalSettings/BoolDescriptorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/UniversalSettings/GenericDescriptorTest.cpp b/src/Utils/Tests/UniversalSettings/GenericDescriptorTest.cpp index 2a2bbb9..2e8ace7 100644 --- a/src/Utils/Tests/UniversalSettings/GenericDescriptorTest.cpp +++ b/src/Utils/Tests/UniversalSettings/GenericDescriptorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/UniversalSettings/GenericValueTest.cpp b/src/Utils/Tests/UniversalSettings/GenericValueTest.cpp index 6d739d3..9f43144 100644 --- a/src/Utils/Tests/UniversalSettings/GenericValueTest.cpp +++ b/src/Utils/Tests/UniversalSettings/GenericValueTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/UniversalSettings/InformationOutputTest.cpp b/src/Utils/Tests/UniversalSettings/InformationOutputTest.cpp index a4ee036..0634c84 100644 --- a/src/Utils/Tests/UniversalSettings/InformationOutputTest.cpp +++ b/src/Utils/Tests/UniversalSettings/InformationOutputTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include @@ -46,7 +46,7 @@ class InformationOutputTest : public Test { fin.open(dummyFile.string()); auto content = std::string(std::istreambuf_iterator{fin}, {}); fin.close(); - int i = std::remove(dummyFile.c_str()); + int i = std::remove(dummyFile.string().c_str()); if (i != 0) { throw std::runtime_error("Could not delete file " + dummyFile.string()); } diff --git a/src/Utils/Tests/UniversalSettings/ParametrizedOptionListDescriptorTest.cpp b/src/Utils/Tests/UniversalSettings/ParametrizedOptionListDescriptorTest.cpp index 410d1ed..f101e9d 100644 --- a/src/Utils/Tests/UniversalSettings/ParametrizedOptionListDescriptorTest.cpp +++ b/src/Utils/Tests/UniversalSettings/ParametrizedOptionListDescriptorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/UniversalSettings/DescriptorCollection.h" diff --git a/src/Utils/Tests/UniversalSettings/Settings.cpp b/src/Utils/Tests/UniversalSettings/Settings.cpp index f7af7e9..d858ef3 100644 --- a/src/Utils/Tests/UniversalSettings/Settings.cpp +++ b/src/Utils/Tests/UniversalSettings/Settings.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/UniversalSettings/GenericValue.h" @@ -82,6 +82,50 @@ TEST(Settings, DivergingKeysAndEquality) { ASSERT_TRUE(values.getDivergingKeys(duplicateValues).empty()); } +TEST(Settings, ItemAccess) { + using namespace UniversalSettings; + + DescriptorCollection descriptors; + const IntDescriptor multiplicity("spin multiplicity"); + const IntDescriptor charge("charge"); + const StringDescriptor method("method"); + + descriptors.push_back("multiplicity", multiplicity); + descriptors.push_back("charge", charge); + descriptors.push_back("method", method); + + ValueCollection values; + values.addInt("multiplicity", 1); + values.addInt("charge", 0); + values.addString("method", "bla"); + + ValueCollection otherValues; + otherValues.addInt("multiplicity", 3); + otherValues.addInt("charge", 0); + otherValues.addString("method", "blubb"); + + values.addCollection("other", otherValues); + + ASSERT_TRUE(values.getCollection("other") == otherValues); + + const auto keys = values.getKeys(); + const auto items = values.items(); + std::vector itemKeys; + std::vector itemValues; + for (const auto& item : items) { + itemKeys.push_back(item.first); + itemValues.push_back(item.second); + } + ASSERT_TRUE(std::any_of(itemKeys.begin(), itemKeys.end(), + [&](const auto& key) { return std::find(keys.begin(), keys.end(), key) != keys.end(); })); + ASSERT_TRUE(std::any_of(itemValues.begin(), itemValues.end(), [&](const auto& value) { return value == otherValues; })); + + const Settings otherSettings{otherValues, descriptors}; + descriptors.push_back("other", otherSettings.getDescriptorCollection()); + const Settings settings{values, descriptors}; + ASSERT_TRUE(settings.valid()); +} + TEST(Settings, Merging) { using namespace UniversalSettings; diff --git a/src/Utils/Tests/UniversalSettings/SettingsPopulatorTest.cpp b/src/Utils/Tests/UniversalSettings/SettingsPopulatorTest.cpp index a0367e4..645792f 100644 --- a/src/Utils/Tests/UniversalSettings/SettingsPopulatorTest.cpp +++ b/src/Utils/Tests/UniversalSettings/SettingsPopulatorTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include diff --git a/src/Utils/Tests/VectorCollectionTest.cpp b/src/Utils/Tests/VectorCollectionTest.cpp index 03e5eb0..3438944 100644 --- a/src/Utils/Tests/VectorCollectionTest.cpp +++ b/src/Utils/Tests/VectorCollectionTest.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Typenames.h" diff --git a/src/Utils/Utils/Bonds/BondDetector.cpp b/src/Utils/Utils/Bonds/BondDetector.cpp index 642f36c..f6a0266 100644 --- a/src/Utils/Utils/Bonds/BondDetector.cpp +++ b/src/Utils/Utils/Bonds/BondDetector.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondDetector.h" diff --git a/src/Utils/Utils/Bonds/BondDetector.h b/src/Utils/Utils/Bonds/BondDetector.h index 0ece449..1649c72 100644 --- a/src/Utils/Utils/Bonds/BondDetector.h +++ b/src/Utils/Utils/Bonds/BondDetector.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_BONDDETECTOR_H_ diff --git a/src/Utils/Utils/Bonds/BondDetectorRadii.cpp b/src/Utils/Utils/Bonds/BondDetectorRadii.cpp index 944af6b..a7ec100 100644 --- a/src/Utils/Utils/Bonds/BondDetectorRadii.cpp +++ b/src/Utils/Utils/Bonds/BondDetectorRadii.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/BondDetectorRadii.h" diff --git a/src/Utils/Utils/Bonds/BondDetectorRadii.h b/src/Utils/Utils/Bonds/BondDetectorRadii.h index 5c3b51a..dd2c46e 100644 --- a/src/Utils/Utils/Bonds/BondDetectorRadii.h +++ b/src/Utils/Utils/Bonds/BondDetectorRadii.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_BONDDETECTORRADII_H_ diff --git a/src/Utils/Utils/Bonds/BondOrderCollection.h b/src/Utils/Utils/Bonds/BondOrderCollection.h index b68ba3c..d38f1e9 100644 --- a/src/Utils/Utils/Bonds/BondOrderCollection.h +++ b/src/Utils/Utils/Bonds/BondOrderCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_BONDORDERCOLLECTION_H_ diff --git a/src/Utils/Utils/Bonds/SolidStateBondDetector.cpp b/src/Utils/Utils/Bonds/SolidStateBondDetector.cpp index afdb77a..d2890c9 100644 --- a/src/Utils/Utils/Bonds/SolidStateBondDetector.cpp +++ b/src/Utils/Utils/Bonds/SolidStateBondDetector.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "SolidStateBondDetector.h" diff --git a/src/Utils/Utils/Bonds/SolidStateBondDetector.h b/src/Utils/Utils/Bonds/SolidStateBondDetector.h index f9f67ec..f24eb6c 100644 --- a/src/Utils/Utils/Bonds/SolidStateBondDetector.h +++ b/src/Utils/Utils/Bonds/SolidStateBondDetector.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_SOLIDSTATEBONDDETECTOR_H_ diff --git a/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.cpp b/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.cpp index 1fffcfb..1c4f8bd 100644 --- a/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.cpp +++ b/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Bonds/VanDerWaalsBondDetector.h" diff --git a/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.h b/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.h index 39fa047..7457b50 100644 --- a/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.h +++ b/src/Utils/Utils/Bonds/VanDerWaalsBondDetector.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_VANDERWAALSBONDDETECTOR_H_ diff --git a/src/Utils/Utils/CalculatorBasics.h b/src/Utils/Utils/CalculatorBasics.h index 1778492..fb4a655 100644 --- a/src/Utils/Utils/CalculatorBasics.h +++ b/src/Utils/Utils/CalculatorBasics.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/CalculatorBasics/CalculationRoutines.h b/src/Utils/Utils/CalculatorBasics/CalculationRoutines.h index d37c456..d44767f 100644 --- a/src/Utils/Utils/CalculatorBasics/CalculationRoutines.h +++ b/src/Utils/Utils/CalculatorBasics/CalculationRoutines.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -10,7 +10,9 @@ #include #include +#include #include +#include #include #include #include @@ -46,6 +48,97 @@ inline Results calculateWithCatch(Core::Calculator& calculator, Core::Log& log, return results; } +inline void inputPreparation(std::string& method_family, std::string& program) { + if (!program.empty()) { + std::transform(std::begin(program) + 1, std::end(program), std::begin(program) + 1, + [](unsigned char x) { return std::tolower(x); }); + + program[0] = std::toupper(program[0]); + } + + std::transform(std::begin(method_family), std::end(method_family), std::begin(method_family), + [](unsigned char x) { return std::toupper(x); }); +} + +inline std::vector split(const std::string& s, char delimiter) { + std::vector elements; + std::stringstream ss; + ss.str(s); + std::string item; + + while (std::getline(ss, item, delimiter)) { + elements.push_back(item); + } + return elements; +} + +inline std::vector> +determineUnderlyingCalculators(std::vector& listOfMethods, std::vector& listOfPrograms) { + auto& manager = Scine::Core::ModuleManager::getInstance(); + if (listOfMethods.size() != listOfPrograms.size()) { + throw std::runtime_error("Unequal number of method families and programs given. Please provide a corresponding " + "program for each method family in the embedding calculation."); + } + if (listOfMethods.size() >= 2 && listOfPrograms.size() >= 2) { + std::vector> underlyingCalculators; + for (long unsigned int i = 0; i < listOfPrograms.size(); i++) { + underlyingCalculators.emplace_back(manager.get( + Scine::Core::Calculator::supports(listOfMethods.at(i)), listOfPrograms.at(i))); + } + return underlyingCalculators; + } + else { + throw std::runtime_error( + "Please provide at least two method families (and the corresponding programs) for an embedding calculation."); + } +} + +inline std::shared_ptr getCalculator(std::string method_family, std::string program) { + // Load module manager + auto& manager = Scine::Core::ModuleManager::getInstance(); + + inputPreparation(method_family, program); + + // Generate calculator + const char sep = '/'; + auto listOfMethods = split(method_family, sep); + auto listOfPrograms = split(program, sep); + + std::shared_ptr calc; + if (listOfMethods.size() < 2 && listOfPrograms.size() < 2) { + std::shared_ptr calc; + try { + auto f = Scine::Core::Calculator::supports(method_family); + calc = manager.get(Scine::Core::Calculator::supports(method_family), program); + } + catch (...) { + if (program.empty() || program == "Any") { + std::cout << "No SCINE module providing '" << method_family << "' is currently loaded.\n"; + std::cout << "Please add the module to the SCINE_MODULE_PATH\n"; + std::cout << "or load the corresponding Python module in order for it to be accessible.\n"; + throw std::runtime_error("Failed to load method/program."); + } + + std::cout << "No SCINE module named '" << program << "' providing '" << method_family << "' is currently loaded.\n"; + std::cout << "Please add the module to the SCINE_MODULE_PATH\n"; + std::cout << "or load the corresponding Python module in order for it to be accessible.\n"; + throw std::runtime_error("Failed to load method/program."); + } + // Return Calculator + return calc; + } + else { + calc = manager.get(Scine::Core::Calculator::supports("QMMM"), "Swoose"); + auto castedCalc = std::dynamic_pointer_cast(calc); + if (!castedCalc) { + throw std::runtime_error("Please specify an embedding calculator."); + } + auto listOfCalculators = determineUnderlyingCalculators(listOfMethods, listOfPrograms); + castedCalc->setUnderlyingCalculators(listOfCalculators); + return castedCalc; + } +} + /** * @brief Give calculator a new logger based on given booleans */ @@ -163,6 +256,8 @@ inline std::pair splitIntoMethodAndDispersion(const st "MN12-L", "MN12-SX", "MN15-L", + "LC-PBE", + "LC-WPBE", }; // clang-format on std::string inputCopy(input.size(), 0); diff --git a/src/Utils/Utils/CalculatorBasics/PropertyList.h b/src/Utils/Utils/CalculatorBasics/PropertyList.h index b7d9e27..8313375 100644 --- a/src/Utils/Utils/CalculatorBasics/PropertyList.h +++ b/src/Utils/Utils/CalculatorBasics/PropertyList.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -14,8 +14,10 @@ #include #include #include +#include #include #include +#include #include #include #include @@ -35,38 +37,44 @@ enum class Property : unsigned { Energy = (1 << 0), Gradients = (1 << 1), Hessian = (1 << 2), - AtomicHessians = (1 << 3), - Dipole = (1 << 4), - DipoleGradient = (1 << 5), - DipoleMatrixAO = (1 << 6), - DipoleMatrixMO = (1 << 7), - DensityMatrix = (1 << 8), - OneElectronMatrix = (1 << 9), - TwoElectronMatrix = (1 << 10), - OverlapMatrix = (1 << 11), - CoefficientMatrix = (1 << 12), - OrbitalEnergies = (1 << 13), - ElectronicOccupation = (1 << 14), - Thermochemistry = (1 << 15), - ExcitedStates = (1 << 16), - AOtoAtomMapping = (1 << 17), - AtomicCharges = (1 << 18), - BondOrderMatrix = (1 << 19), - Description = (1 << 20), - SuccessfulCalculation = (1 << 21), - ProgramName = (1 << 22), - PointChargesGradients = (1 << 23), - AtomicGtos = (1 << 24), - GridOccupation = (1 << 25), - StressTensor = (1 << 26) + PartialHessian = (1 << 3), + AtomicHessians = (1 << 4), + Dipole = (1 << 5), + DipoleGradient = (1 << 6), + DipoleMatrixAO = (1 << 7), + DipoleMatrixMO = (1 << 8), + DensityMatrix = (1 << 9), + OneElectronMatrix = (1 << 10), + TwoElectronMatrix = (1 << 11), + OverlapMatrix = (1 << 12), + CoefficientMatrix = (1 << 13), + OrbitalEnergies = (1 << 14), + ElectronicOccupation = (1 << 15), + Thermochemistry = (1 << 16), + ExcitedStates = (1 << 17), + AOtoAtomMapping = (1 << 18), + AtomicCharges = (1 << 19), + BondOrderMatrix = (1 << 20), + Description = (1 << 21), + SuccessfulCalculation = (1 << 22), + ProgramName = (1 << 23), + PointChargesGradients = (1 << 24), + AtomicGtos = (1 << 25), + GridOccupation = (1 << 26), + StressTensor = (1 << 27), + MoessbauerParameter = (1 << 28), + PartialEnergies = (1 << 29) }; +constexpr int N_PROPERTIES = 30; + // clang-format off using PropertyTypeTuple = std::tuple< double, /*Property::Energy*/ GradientCollection, /*Property::Gradients*/ HessianMatrix, /*Property::Hessian*/ + PartialHessian, /*Property::PartialHessian*/ AtomicSecondDerivativeCollection, /*Property::AtomicHessians*/ Dipole, /*Property::Dipole*/ DipoleGradient, /*Property::DipoleGradient*/ @@ -82,7 +90,7 @@ using PropertyTypeTuple = ThermochemicalComponentsContainer, /*Property::Thermochemistry*/ SpinAdaptedElectronicTransitionResult, /*Property::ExcitedStates*/ AtomsOrbitalsIndexes, /*Property::AOtoAtomMapping*/ - std::vector, /*Property::AtomicCharges*/ + std::vector, /*Property::AtomicCharges*/ BondOrderCollection, /*Property::BondOrderMatrix*/ std::string, /*Property::Description*/ bool, /*Property::SuccessfulCalculation*/ @@ -90,16 +98,19 @@ using PropertyTypeTuple = GradientCollection, /*Property::PointChargesGradients*/ std::unordered_map, /*Property::AtomicGtos*/ std::vector, /*Property::GridOccupation*/ - Eigen::Matrix3d /*Property::StressTensor*/ + Eigen::Matrix3d, /*Property::StressTensor*/ + ExternalQC::Moessbauer::MoessbauerParameterContainer, /*Property::MoessbauerParameter*/ + std::unordered_map /*Property::PartialEnergies*/ >; // clang-format on -static_assert(std::tuple_size::value == 27, +static_assert(std::tuple_size::value == N_PROPERTIES, "Tuple does not contain as many elements as there are properties"); constexpr std::array::value> allProperties{{Property::Energy, Property::Gradients, Property::Hessian, + Property::PartialHessian, Property::AtomicHessians, Property::Dipole, Property::DipoleGradient, @@ -123,12 +134,18 @@ constexpr std::array::value> allPro Property::PointChargesGradients, Property::AtomicGtos, Property::GridOccupation, - Property::StressTensor}}; + Property::StressTensor, + Property::MoessbauerParameter, + Property::PartialEnergies}}; + +static_assert(std::tuple_size::value == N_PROPERTIES, + "allProperties does not contain as many elements as there are properties"); // Python binding names constexpr std::array::value> allPropertyNames{"energy", "gradients", "hessian", + "partial_hessian", "atomic_hessian", "dipole", "dipole_gradient", @@ -152,7 +169,12 @@ constexpr std::array::value> all "point_charges_gradients", "atomic_gtos", "grid_occupation", - "stress_tensor"}; + "stress_tensor", + "moessbauer_parameter", + "partial_energies"}; + +static_assert(std::tuple_size::value == N_PROPERTIES, + "allPropertyNames does not contain as many elements as there are properties"); /* other variants of doing this: * - Use a constexpr map datatype @@ -195,6 +217,8 @@ struct PropertyType { constexpr inline Property operator|(Property v1, Property v2); /*! @brief Returns a Property object that is the subset of the two properties given as argument*/ constexpr inline bool operator&(Property v1, Property v2); +/*! @brief Returns a Property object that is the XOR combination of the two properties given as argument*/ +constexpr inline Property operator^(Property v1, Property v2); /*! * This class defines a list of properties that can be calculated in a single-point calculation. @@ -219,6 +243,18 @@ class PropertyList { void addProperty(const Property v) { properties_ = properties_ | v; } + /*! Switches on the bits that are switched on in the argument Property v */ + void addProperties(const PropertyList& v) { + properties_ = properties_ | v.properties_; + } + /*! Switches off the bits that are switched on in the argument Property v */ + void removeProperty(const Property v) { + if (!containsSubSet(v)) { + // not present anyway + return; + } + properties_ = properties_ ^ v; + } EIGEN_MAKE_ALIGNED_OPERATOR_NEW @@ -232,6 +268,12 @@ constexpr inline Property operator|(const Property v1, const Property v2) { return static_cast(static_cast(v1) | static_cast(v2)); } +/*! Allows to eliminate a property based on XOR logic. */ +constexpr inline Property operator^(const Property v1, const Property v2) { + using utype = std::underlying_type::type; + return static_cast(static_cast(v1) ^ static_cast(v2)); +} + /*! Allow to check if there is a flag overlap. */ constexpr inline bool operator&(const Property v1, const Property v2) { using utype = std::underlying_type::type; diff --git a/src/Utils/Utils/CalculatorBasics/Results.cpp b/src/Utils/Utils/CalculatorBasics/Results.cpp index a658cd9..8ff8111 100644 --- a/src/Utils/Utils/CalculatorBasics/Results.cpp +++ b/src/Utils/Utils/CalculatorBasics/Results.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -23,6 +23,23 @@ Results& Results::operator=(const Results& rhs) { return *this; } +Results Results::operator+(const Results& rhs) const { + auto combined = Results(*this); + combined += rhs; + return combined; +} + +Results& Results::operator+=(const Results& rhs) { + // Loop manually, because we are lacking definitions for merge + for (auto property : allProperties) { + const auto rhsIt = rhs.resultsMap_.find(property); + if (rhsIt != rhs.resultsMap_.end()) { + this->resultsMap_[rhsIt->first] = rhsIt->second; + } + } + return *this; +} + PropertyList Results::allContainedProperties() const { PropertyList propertyList; // Loop over all possible properties and check whether they are available diff --git a/src/Utils/Utils/CalculatorBasics/Results.h b/src/Utils/Utils/CalculatorBasics/Results.h index d27f284..b59ece1 100644 --- a/src/Utils/Utils/CalculatorBasics/Results.h +++ b/src/Utils/Utils/CalculatorBasics/Results.h @@ -2,7 +2,7 @@ * @file * @brief A file containing definitions of the results * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -24,8 +24,17 @@ namespace Utils { class PropertyNotPresentException : public std::exception { public: const char* what() const noexcept final { - return "Property desired not present in results."; + return message_.c_str(); } + + explicit PropertyNotPresentException(const std::shared_ptr& missingProperty = nullptr) { + if (missingProperty) { + message_ = "Property '" + std::string(propertyTypeName(*missingProperty)) + "' not present in results."; + } + } + + private: + std::string message_ = "Property desired not present in results."; }; /** @@ -44,6 +53,8 @@ class Results { Results& operator=(Results&& rhs) noexcept; Results(const Results& rhs); Results& operator=(const Results& rhs); + Results operator+(const Results& rhs) const; + Results& operator+=(const Results& rhs); template bool has() const { @@ -56,7 +67,7 @@ class Results { template const typename PropertyType::Type& get() const { if (!has()) { - throw PropertyNotPresentException(); + throw PropertyNotPresentException(std::make_shared(property)); } // need to cast boost any to right type return boost::any_cast::Type&>(resultsMap_.at(property)); @@ -68,7 +79,7 @@ class Results { template typename PropertyType::Type take() { if (!has()) { - throw PropertyNotPresentException(); + throw PropertyNotPresentException(std::make_shared(property)); } auto result = boost::any_cast::Type>(resultsMap_.at(property)); resultsMap_.erase(property); diff --git a/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.cpp b/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.cpp index 1d658cd..a44b1db 100644 --- a/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.cpp +++ b/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.h b/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.h index 9066aca..e577fa8 100644 --- a/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.h +++ b/src/Utils/Utils/CalculatorBasics/ResultsAutoCompleter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/CalculatorBasics/SharedMemory.h b/src/Utils/Utils/CalculatorBasics/SharedMemory.h index 648b642..74bc7b4 100644 --- a/src/Utils/Utils/CalculatorBasics/SharedMemory.h +++ b/src/Utils/Utils/CalculatorBasics/SharedMemory.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher * Group.\n See LICENSE.txt for details. */ #ifndef UTILS_SHAREDMEMORY_H_ diff --git a/src/Utils/Utils/CalculatorBasics/StatesHandler.cpp b/src/Utils/Utils/CalculatorBasics/StatesHandler.cpp index 226fe25..15bd803 100644 --- a/src/Utils/Utils/CalculatorBasics/StatesHandler.cpp +++ b/src/Utils/Utils/CalculatorBasics/StatesHandler.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/CalculatorBasics/StatesHandler.h b/src/Utils/Utils/CalculatorBasics/StatesHandler.h index da39109..c8a414e 100644 --- a/src/Utils/Utils/CalculatorBasics/StatesHandler.h +++ b/src/Utils/Utils/CalculatorBasics/StatesHandler.h @@ -1,7 +1,7 @@ /** * @file StatesHandler.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_STATESHANDLER_H diff --git a/src/Utils/Utils/CalculatorBasics/TestCalculator.cpp b/src/Utils/Utils/CalculatorBasics/TestCalculator.cpp index 6b2a3b7..3b02213 100644 --- a/src/Utils/Utils/CalculatorBasics/TestCalculator.cpp +++ b/src/Utils/Utils/CalculatorBasics/TestCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/CalculatorBasics/TestCalculator.h b/src/Utils/Utils/CalculatorBasics/TestCalculator.h index 545dc75..4dbe059 100644 --- a/src/Utils/Utils/CalculatorBasics/TestCalculator.h +++ b/src/Utils/Utils/CalculatorBasics/TestCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_TESTCALCULATO_resultsH @@ -75,6 +75,13 @@ class TestCalculator : public CloneInterface, * @return The precision set for the calculator */ double getPrecision(); + /** + * @brief Whether the calculator has no underlying Python code and can therefore + * release the global interpreter lock in Python bindings + */ + bool allowsPythonGILRelease() const override { + return true; + }; private: PropertyList _requiredProperties{}; diff --git a/src/Utils/Utils/Constants.h b/src/Utils/Utils/Constants.h index 2a25e46..b5ed293 100644 --- a/src/Utils/Utils/Constants.h +++ b/src/Utils/Utils/Constants.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. * @brief This header file defines constants commonly used in computational chemistry. * diff --git a/src/Utils/Utils/DataStructures/AtomicGtos.h b/src/Utils/Utils/DataStructures/AtomicGtos.h index 41c6066..df02954 100644 --- a/src/Utils/Utils/DataStructures/AtomicGtos.h +++ b/src/Utils/Utils/DataStructures/AtomicGtos.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.cpp b/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.cpp index 1be3090..b851bb7 100644 --- a/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.cpp +++ b/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.h b/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.h index d47ab13..edcb208 100644 --- a/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.h +++ b/src/Utils/Utils/DataStructures/AtomsOrbitalsIndexes.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -54,4 +54,4 @@ class AtomsOrbitalsIndexes { } // namespace Utils } // namespace Scine -#endif // UTILS_ATOMSORBITALSINDEXES_H \ No newline at end of file +#endif // UTILS_ATOMSORBITALSINDEXES_H diff --git a/src/Utils/Utils/DataStructures/BasisSet.cpp b/src/Utils/Utils/DataStructures/BasisSet.cpp index 1fb8509..c3d1fa6 100644 --- a/src/Utils/Utils/DataStructures/BasisSet.cpp +++ b/src/Utils/Utils/DataStructures/BasisSet.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "BasisSet.h" diff --git a/src/Utils/Utils/DataStructures/BasisSet.h b/src/Utils/Utils/DataStructures/BasisSet.h index 4a96f43..7e15a20 100644 --- a/src/Utils/Utils/DataStructures/BasisSet.h +++ b/src/Utils/Utils/DataStructures/BasisSet.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.cpp b/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.cpp index b4e79d5..023d3db 100644 --- a/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.cpp +++ b/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.h b/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.h index d92af1b..8d9778c 100644 --- a/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.h +++ b/src/Utils/Utils/DataStructures/ComplexSpinAdaptedMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DensityMatrix.cpp b/src/Utils/Utils/DataStructures/DensityMatrix.cpp index 210c845..9b8c612 100644 --- a/src/Utils/Utils/DataStructures/DensityMatrix.cpp +++ b/src/Utils/Utils/DataStructures/DensityMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DensityMatrix.h b/src/Utils/Utils/DataStructures/DensityMatrix.h index 25563d1..6209cdc 100644 --- a/src/Utils/Utils/DataStructures/DensityMatrix.h +++ b/src/Utils/Utils/DataStructures/DensityMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DensityMatrixIO.cpp b/src/Utils/Utils/DataStructures/DensityMatrixIO.cpp index 1179860..8deb62f 100644 --- a/src/Utils/Utils/DataStructures/DensityMatrixIO.cpp +++ b/src/Utils/Utils/DataStructures/DensityMatrixIO.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DensityMatrixIO.h b/src/Utils/Utils/DataStructures/DensityMatrixIO.h index 8130056..25f83c3 100644 --- a/src/Utils/Utils/DataStructures/DensityMatrixIO.h +++ b/src/Utils/Utils/DataStructures/DensityMatrixIO.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DipoleMatrix.cpp b/src/Utils/Utils/DataStructures/DipoleMatrix.cpp index 7e04150..04f0bc0 100644 --- a/src/Utils/Utils/DataStructures/DipoleMatrix.cpp +++ b/src/Utils/Utils/DataStructures/DipoleMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/DipoleMatrix.h b/src/Utils/Utils/DataStructures/DipoleMatrix.h index 2ca1d66..cbcbaf9 100644 --- a/src/Utils/Utils/DataStructures/DipoleMatrix.h +++ b/src/Utils/Utils/DataStructures/DipoleMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/Gtf.cpp b/src/Utils/Utils/DataStructures/Gtf.cpp index d1d3a94..2f6e8ec 100644 --- a/src/Utils/Utils/DataStructures/Gtf.cpp +++ b/src/Utils/Utils/DataStructures/Gtf.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/Gtf.h b/src/Utils/Utils/DataStructures/Gtf.h index 9fe9f04..8493031 100644 --- a/src/Utils/Utils/DataStructures/Gtf.h +++ b/src/Utils/Utils/DataStructures/Gtf.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/GtoExpansion.h b/src/Utils/Utils/DataStructures/GtoExpansion.h index cdd5791..c584bd2 100644 --- a/src/Utils/Utils/DataStructures/GtoExpansion.h +++ b/src/Utils/Utils/DataStructures/GtoExpansion.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/IntegralSpecifier.h b/src/Utils/Utils/DataStructures/IntegralSpecifier.h index c3d4aad..8ac2242 100644 --- a/src/Utils/Utils/DataStructures/IntegralSpecifier.h +++ b/src/Utils/Utils/DataStructures/IntegralSpecifier.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_INTEGRALSPECIFIER_H diff --git a/src/Utils/Utils/DataStructures/MatrixWithDerivatives.cpp b/src/Utils/Utils/DataStructures/MatrixWithDerivatives.cpp index 3dadc94..a1a858b 100644 --- a/src/Utils/Utils/DataStructures/MatrixWithDerivatives.cpp +++ b/src/Utils/Utils/DataStructures/MatrixWithDerivatives.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/MatrixWithDerivatives.h b/src/Utils/Utils/DataStructures/MatrixWithDerivatives.h index 3841275..227a68a 100644 --- a/src/Utils/Utils/DataStructures/MatrixWithDerivatives.h +++ b/src/Utils/Utils/DataStructures/MatrixWithDerivatives.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/MolecularOrbitals.cpp b/src/Utils/Utils/DataStructures/MolecularOrbitals.cpp index 102e051..1c7457a 100644 --- a/src/Utils/Utils/DataStructures/MolecularOrbitals.cpp +++ b/src/Utils/Utils/DataStructures/MolecularOrbitals.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/MolecularOrbitals.h b/src/Utils/Utils/DataStructures/MolecularOrbitals.h index cfca9e7..3ff5215 100644 --- a/src/Utils/Utils/DataStructures/MolecularOrbitals.h +++ b/src/Utils/Utils/DataStructures/MolecularOrbitals.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -122,4 +122,4 @@ inline int MolecularOrbitals::numberOrbitals() const { } // namespace Utils } // namespace Scine -#endif // UTILS_MOLECULARORBITALS_H \ No newline at end of file +#endif // UTILS_MOLECULARORBITALS_H diff --git a/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.cpp b/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.cpp index 3dbdabc..ae4d2bb 100644 --- a/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.cpp +++ b/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.h b/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.h index 312bca7..2bc707f 100644 --- a/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.h +++ b/src/Utils/Utils/DataStructures/OccupiedMolecularOrbitals.h @@ -2,7 +2,7 @@ * @file * @brief A file containing definitions of classes that are just different names * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_OCCUPIEDMOLECULARORBITALS_H @@ -77,4 +77,4 @@ inline const OccupiedMolecularOrbitals::Matrix& OccupiedMolecularOrbitals::betaM } // namespace Utils } // namespace Scine -#endif // OCCUPIEDMOLECULARORBITALS_H \ No newline at end of file +#endif // OCCUPIEDMOLECULARORBITALS_H diff --git a/src/Utils/Utils/DataStructures/OctupoleMatrix.cpp b/src/Utils/Utils/DataStructures/OctupoleMatrix.cpp index 72466b0..6e3dd8e 100644 --- a/src/Utils/Utils/DataStructures/OctupoleMatrix.cpp +++ b/src/Utils/Utils/DataStructures/OctupoleMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "OctupoleMatrix.h" @@ -36,4 +36,4 @@ OctupoleMatrix& OctupoleMatrix::operator=(OctupoleMatrix&& rhs) noexcept = defau OctupoleMatrix::~OctupoleMatrix() = default; } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/DataStructures/OctupoleMatrix.h b/src/Utils/Utils/DataStructures/OctupoleMatrix.h index 96d091b..0eee348 100644 --- a/src/Utils/Utils/DataStructures/OctupoleMatrix.h +++ b/src/Utils/Utils/DataStructures/OctupoleMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_OCTUPOLEMATRIX_H diff --git a/src/Utils/Utils/DataStructures/PartialHessian.h b/src/Utils/Utils/DataStructures/PartialHessian.h new file mode 100644 index 0000000..0bf305a --- /dev/null +++ b/src/Utils/Utils/DataStructures/PartialHessian.h @@ -0,0 +1,77 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILS_PARTIALHESSIAN_H +#define UTILS_PARTIALHESSIAN_H + +#include "Utils/Geometry/AtomCollection.h" +#include +#include +#include + +namespace Scine { +namespace Utils { + +/*! + * Class defining a partial Hessian for use in embedding calculations. + * It is simply a container for the matrix and the indices of the atoms in the supersystem. + */ +class PartialHessian { + public: + using Matrix = Eigen::MatrixXd; + + PartialHessian(Matrix hessian, std::vector indices) + : _hessian(std::move(hessian)), _indices(std::move(indices)) { + if (_hessian.rows() != _hessian.cols()) { + throw std::runtime_error("The given Hessian is not square."); + } + if (_hessian.rows() != static_cast(3 * _indices.size())) { + throw std::runtime_error("The given Hessian does not match the given indices."); + } + } + + PartialHessian(const PartialHessian& other) = default; + PartialHessian& operator=(const PartialHessian& other) = default; + + inline const Matrix& getMatrix() const { + return _hessian; + } + + inline const std::vector& getIndices() const { + return _indices; + } + + inline int getNumberOfAtoms() const { + return static_cast(_indices.size()); + } + + inline AtomCollection getPartialAtoms(const ElementTypeCollection& elements, + const PositionCollection& positionCollection) const { + auto atoms = AtomCollection(elements, positionCollection); + return getPartialAtoms(atoms); + } + + inline AtomCollection getPartialAtoms(const AtomCollection& atoms) const { + int nAtoms = atoms.size(); + AtomCollection partialAtoms; + for (int i : _indices) { + if (nAtoms < i) { + throw std::runtime_error("The given atoms cannot be the correct super system, there are too few atoms."); + } + partialAtoms.push_back(atoms[i]); + } + return partialAtoms; + } + + private: + Matrix _hessian; + std::vector _indices; +}; + +} // namespace Utils +} // namespace Scine +#endif // UTILS_PARTIALHESSIAN_H diff --git a/src/Utils/Utils/DataStructures/PeriodicBoundaries.cpp b/src/Utils/Utils/DataStructures/PeriodicBoundaries.cpp index 843785b..6771fbb 100644 --- a/src/Utils/Utils/DataStructures/PeriodicBoundaries.cpp +++ b/src/Utils/Utils/DataStructures/PeriodicBoundaries.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/PeriodicBoundaries.h b/src/Utils/Utils/DataStructures/PeriodicBoundaries.h index 577e5ef..a6ee368 100644 --- a/src/Utils/Utils/DataStructures/PeriodicBoundaries.h +++ b/src/Utils/Utils/DataStructures/PeriodicBoundaries.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/QuadrupoleMatrix.cpp b/src/Utils/Utils/DataStructures/QuadrupoleMatrix.cpp index f0d6203..3dcf7cc 100644 --- a/src/Utils/Utils/DataStructures/QuadrupoleMatrix.cpp +++ b/src/Utils/Utils/DataStructures/QuadrupoleMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "QuadrupoleMatrix.h" @@ -35,4 +35,4 @@ QuadrupoleMatrix::QuadrupoleMatrix(QuadrupoleMatrix&& rhs) noexcept = default; QuadrupoleMatrix& QuadrupoleMatrix::operator=(QuadrupoleMatrix&& rhs) noexcept = default; QuadrupoleMatrix::~QuadrupoleMatrix() = default; } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/DataStructures/QuadrupoleMatrix.h b/src/Utils/Utils/DataStructures/QuadrupoleMatrix.h index d9f2962..a215a72 100644 --- a/src/Utils/Utils/DataStructures/QuadrupoleMatrix.h +++ b/src/Utils/Utils/DataStructures/QuadrupoleMatrix.h @@ -1,7 +1,7 @@ /** * @file QuadrupoleMatrix.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_QUADRUPOLEMATRIX_H diff --git a/src/Utils/Utils/DataStructures/Shell.cpp b/src/Utils/Utils/DataStructures/Shell.cpp index afe7baf..df97b15 100644 --- a/src/Utils/Utils/DataStructures/Shell.cpp +++ b/src/Utils/Utils/DataStructures/Shell.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Shell.h" diff --git a/src/Utils/Utils/DataStructures/Shell.h b/src/Utils/Utils/DataStructures/Shell.h index 1775939..851c1dd 100644 --- a/src/Utils/Utils/DataStructures/Shell.h +++ b/src/Utils/Utils/DataStructures/Shell.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SHELL_H @@ -98,6 +98,14 @@ class Shell { inline auto setAlpha(const std::vector& new_alpha) -> void { this->_vecAlpha = new_alpha; } + /** + * @brief Overwrite the coefficient vector. + * @note Must be the same length as the contraction. + * @param new_coeffs + */ + inline auto setCoefficients(const std::vector& new_coeffs) -> void { + this->_vecCoeffs = new_coeffs; + } inline const std::vector& getVecAlpha() const { return _vecAlpha; diff --git a/src/Utils/Utils/DataStructures/ShellPairs.cpp b/src/Utils/Utils/DataStructures/ShellPairs.cpp index 84d37b9..054280e 100644 --- a/src/Utils/Utils/DataStructures/ShellPairs.cpp +++ b/src/Utils/Utils/DataStructures/ShellPairs.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "ShellPairs.h" diff --git a/src/Utils/Utils/DataStructures/ShellPairs.h b/src/Utils/Utils/DataStructures/ShellPairs.h index c5e54a6..059e32c 100644 --- a/src/Utils/Utils/DataStructures/ShellPairs.h +++ b/src/Utils/Utils/DataStructures/ShellPairs.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SingleParticleEnergies.cpp b/src/Utils/Utils/DataStructures/SingleParticleEnergies.cpp index baf166e..f660985 100644 --- a/src/Utils/Utils/DataStructures/SingleParticleEnergies.cpp +++ b/src/Utils/Utils/DataStructures/SingleParticleEnergies.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SingleParticleEnergies.h b/src/Utils/Utils/DataStructures/SingleParticleEnergies.h index 6e196a2..381e21b 100644 --- a/src/Utils/Utils/DataStructures/SingleParticleEnergies.h +++ b/src/Utils/Utils/DataStructures/SingleParticleEnergies.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SlaterToGaussian.cpp b/src/Utils/Utils/DataStructures/SlaterToGaussian.cpp index 90a008a..cf038b8 100644 --- a/src/Utils/Utils/DataStructures/SlaterToGaussian.cpp +++ b/src/Utils/Utils/DataStructures/SlaterToGaussian.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SlaterToGaussian.h b/src/Utils/Utils/DataStructures/SlaterToGaussian.h index 350fd26..8620d60 100644 --- a/src/Utils/Utils/DataStructures/SlaterToGaussian.h +++ b/src/Utils/Utils/DataStructures/SlaterToGaussian.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.cpp b/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.cpp index 64af48a..36dbd41 100644 --- a/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.cpp +++ b/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.h b/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.h index 96f4867..8ea3b64 100644 --- a/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.h +++ b/src/Utils/Utils/DataStructures/SpinAdaptedMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -143,4 +143,4 @@ inline const SpinAdaptedMatrix::Matrix& SpinAdaptedMatrix::betaMatrix() const { } // namespace Utils } // namespace Scine -#endif // UTILS_SPINADAPTEDMATRIX_H \ No newline at end of file +#endif // UTILS_SPINADAPTEDMATRIX_H diff --git a/src/Utils/Utils/DataStructures/SpinAdaptedVector.cpp b/src/Utils/Utils/DataStructures/SpinAdaptedVector.cpp index a42e863..30894a5 100644 --- a/src/Utils/Utils/DataStructures/SpinAdaptedVector.cpp +++ b/src/Utils/Utils/DataStructures/SpinAdaptedVector.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/DataStructures/SpinAdaptedVector.h b/src/Utils/Utils/DataStructures/SpinAdaptedVector.h index 485a2af..a83fd5e 100644 --- a/src/Utils/Utils/DataStructures/SpinAdaptedVector.h +++ b/src/Utils/Utils/DataStructures/SpinAdaptedVector.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Dftd3/Dftd3.cpp b/src/Utils/Utils/Dftd3/Dftd3.cpp index 7fee842..c4663b1 100644 --- a/src/Utils/Utils/Dftd3/Dftd3.cpp +++ b/src/Utils/Utils/Dftd3/Dftd3.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -408,7 +408,7 @@ void Dftd3::calculate(Derivative d) { if (d != Derivative::None) { const unsigned N = structure_.size(); #pragma omp parallel for - for (unsigned i = 0; i < N; ++i) { + for (int i = 0; i < N; ++i) { gradients_.row(i) = Gradient(UpToSecondDerivatives_[i].deriv()); } } diff --git a/src/Utils/Utils/Dftd3/Dftd3.h b/src/Utils/Utils/Dftd3/Dftd3.h index bdef593..7987e46 100644 --- a/src/Utils/Utils/Dftd3/Dftd3.h +++ b/src/Utils/Utils/Dftd3/Dftd3.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_DFTD3_H diff --git a/src/Utils/Utils/Dftd3/Dftd3Atom.cpp b/src/Utils/Utils/Dftd3/Dftd3Atom.cpp index 1ed7bd0..d0d30dc 100644 --- a/src/Utils/Utils/Dftd3/Dftd3Atom.cpp +++ b/src/Utils/Utils/Dftd3/Dftd3Atom.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Dftd3/Dftd3Atom.h b/src/Utils/Utils/Dftd3/Dftd3Atom.h index 28f8293..5f27dc9 100644 --- a/src/Utils/Utils/Dftd3/Dftd3Atom.h +++ b/src/Utils/Utils/Dftd3/Dftd3Atom.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_DFTD3ATOM_H diff --git a/src/Utils/Utils/Dftd3/Dftd3Parameters.cpp b/src/Utils/Utils/Dftd3/Dftd3Parameters.cpp index 00198e5..ff0edca 100644 --- a/src/Utils/Utils/Dftd3/Dftd3Parameters.cpp +++ b/src/Utils/Utils/Dftd3/Dftd3Parameters.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Dftd3Parameters.h" diff --git a/src/Utils/Utils/Dftd3/Dftd3Parameters.h b/src/Utils/Utils/Dftd3/Dftd3Parameters.h index f67eed7..f7e125d 100644 --- a/src/Utils/Utils/Dftd3/Dftd3Parameters.h +++ b/src/Utils/Utils/Dftd3/Dftd3Parameters.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_DFTD3PARAMETERS_H diff --git a/src/Utils/Utils/Dftd3/Dftd3ReferencePairs.h b/src/Utils/Utils/Dftd3/Dftd3ReferencePairs.h index d2b485f..c807689 100644 --- a/src/Utils/Utils/Dftd3/Dftd3ReferencePairs.h +++ b/src/Utils/Utils/Dftd3/Dftd3ReferencePairs.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_DFTD3REFERENCEPAIRS_H diff --git a/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.cpp b/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.cpp index 5275ff5..3b2545f 100644 --- a/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.cpp +++ b/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/ExternalQC/Cp2k/Cp2kCalculator.h" @@ -52,15 +52,16 @@ Cp2kCalculator::Cp2kCalculator() { applySettings(); } -Cp2kCalculator::Cp2kCalculator(const Cp2kCalculator& rhs) { +Cp2kCalculator::Cp2kCalculator(const Cp2kCalculator& rhs) : CloneInterface(rhs) { this->requiredProperties_ = rhs.requiredProperties_; auto valueCollection = dynamic_cast(rhs.settings()); this->settings_ = std::make_unique(Utils::Settings(valueCollection, rhs.settings().getDescriptorCollection())); this->setLog(rhs.getLog()); applySettings(); - this->setStructure(rhs.atoms_); - this->results() = rhs.results(); + atoms_ = rhs.atoms_; + calculationDirectory_ = NativeFilenames::createRandomDirectoryName(baseWorkingDirectory_); + results_ = rhs.results(); this->cp2kExecutable_ = rhs.cp2kExecutable_; this->binaryHasBeenChecked_ = rhs.binaryHasBeenChecked_; } @@ -422,7 +423,8 @@ void Cp2kCalculator::deleteTemporaryFiles() { try { if (bfs::is_regular_file(it->status())) { std::smatch match; - if (std::regex_search(it->path().filename().string(), match, filter)) { + std::string s = it->path().filename().string(); + if (std::regex_search(s, match, filter)) { bfs::remove(it->path()); } } diff --git a/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.h b/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.h index b9c7a7b..96c1f6d 100644 --- a/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.h +++ b/src/Utils/Utils/ExternalQC/Cp2k/Cp2kCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_CP2KCALCULATOR_H @@ -122,6 +122,13 @@ class Cp2kCalculator final : public CloneInterface(Utils::Settings(valueCollection, rhs.settings().getDescriptorCollection())); this->setLog(rhs.getLog()); applySettings(); - this->setStructure(rhs.atoms_); - this->results() = rhs.results(); + atoms_ = rhs.atoms_; + calculationDirectory_ = NativeFilenames::createRandomDirectoryName(baseWorkingDirectory_); + results_ = rhs.results(); this->gaussianExecutable_ = rhs.gaussianExecutable_; this->gaussianDirectory_ = rhs.gaussianDirectory_; this->binaryHasBeenChecked_ = rhs.binaryHasBeenChecked_; diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculator.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculator.h index 930c236..82bef75 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculator.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GAUSSIANCALCULATOR_H @@ -133,6 +133,13 @@ class GaussianCalculator final : public Utils::CloneInterface availableSolvationModels_ = std::vector{"cpcm", "pcm", "ipcm", "scipcm", "smd"}; + const std::vector availableSolvationModels_ = + std::vector{"cpcm", "pcm", "dipole", "ipcm", "scipcm", "smd"}; }; } // namespace ExternalQC diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculatorSettings.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculatorSettings.h index 35b0f78..71602f9 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculatorSettings.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianCalculatorSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GAUSSIANCALCULATORSETTINGS_H diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.cpp b/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.cpp index 1a2ea45..166471e 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.cpp +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.h index 8860a10..eb06f9f 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianFileConverter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -64,4 +64,4 @@ class GaussianCheckpointConversionException : public std::runtime_error { } // namespace Utils } // namespace Scine -#endif // UTILS_GAUSSIANFILECONVERTER_H \ No newline at end of file +#endif // UTILS_GAUSSIANFILECONVERTER_H diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.cpp b/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.cpp index 00f0624..acb9323 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.cpp +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "GaussianInputFileCreator.h" diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.h index 2b9d131..9d80e1e 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianInputFileCreator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_GAUSSIANINPUTFILECREATOR_H diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.cpp b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.cpp index 4faeca4..03e56dd 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.cpp +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.h index c2a5fa7..6ea0e99 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalParser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -69,4 +69,4 @@ class GaussianOrbitalParser { } // namespace Utils } // namespace Scine -#endif // UTILS_GAUSSIANORBITALPARSER_H \ No newline at end of file +#endif // UTILS_GAUSSIANORBITALPARSER_H diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.cpp b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.cpp index 45af75a..5c38a42 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.cpp +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.h index c1bd530..75fb2dc 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOrbitalWriter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.cpp b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.cpp index 8d0a51f..2c58bf5 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.cpp +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "GaussianOutputParser.h" diff --git a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.h b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.h index 6e573c6..08999f4 100644 --- a/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.h +++ b/src/Utils/Utils/ExternalQC/Gaussian/GaussianOutputParser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_GAUSSIANOUTPUTPARSER_H @@ -58,4 +58,4 @@ class GaussianOutputParser { } // namespace Utils } // namespace Scine -#endif // UTILS_EXTERNALQC_GAUSSIANOUTPUTPARSER_H \ No newline at end of file +#endif // UTILS_EXTERNALQC_GAUSSIANOUTPUTPARSER_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.cpp new file mode 100644 index 0000000..0c51ab2 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.cpp @@ -0,0 +1,20 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccCCCalculator.h" + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +std::string MrccCCCalculator::getMethodFamily() const { + return "CC"; +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.h b/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.h new file mode 100644 index 0000000..48a7699 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccCCCalculator.h @@ -0,0 +1,31 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#ifndef UTILS_MRCCCCCALCULATOR_H +#define UTILS_MRCCCCCALCULATOR_H + +#include "Utils/ExternalQC/MRCC/MrccCalculator.h" + +namespace Scine::Utils::ExternalQC { + +/** + * @class + * @brief Coupled cluster calculator for MRCC. + */ +class MrccCCCalculator final : public Scine::Utils::CloneInterface { + public: + MrccCCCalculator() = default; + ~MrccCCCalculator() = default; + static constexpr const char* model = "CC"; + + private: + std::string getMethodFamily() const override final; +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILS_MRCCCCCALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.cpp new file mode 100644 index 0000000..d5352f6 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.cpp @@ -0,0 +1,157 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "Utils/ExternalQC/MRCC/MrccCalculator.h" +#include "Utils/ExternalQC/Exceptions.h" +#include "Utils/ExternalQC/ExternalProgram.h" +#include "Utils/ExternalQC/MRCC/MrccHelper.h" +#include "Utils/ExternalQC/MRCC/MrccIO.h" +#include "Utils/ExternalQC/MRCC/MrccSettings.h" +#include "Utils/ExternalQC/MRCC/MrccState.h" +#include "Utils/IO/NativeFilenames.h" +#include "Utils/Solvation/ImplicitSolvation.h" +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +std::string MrccCalculator::name() const { + return this->name_; +} + +MrccCalculator::MrccCalculator() + : binaryDirectory_(std::getenv(binaryEnvVariable)), settings_(std::make_unique()) { +} + +MrccCalculator::MrccCalculator(const MrccCalculator& rhs) { + this->requiredProperties_ = rhs.requiredProperties_; + auto valueCollection = dynamic_cast(rhs.settings()); + this->settings_ = + std::make_unique(Utils::Settings(valueCollection, rhs.settings().getDescriptorCollection())); + this->setLog(rhs.getLog()); + applySettings(); + this->setStructure(*rhs.getStructure()); + this->results() = rhs.results(); + this->binaryDirectory_ = rhs.getBinaryDirectory(); +} + +bool MrccCalculator::supportsMethodFamily(const std::string& methodFamily) const { + if (std::getenv(binaryEnvVariable)) { + return caseInsensitiveEqual(methodFamily, this->getMethodFamily()); + } + return false; +} + +void MrccCalculator::setStructure(const AtomCollection& structure) { + applySettings(); + atoms_ = structure; + calculationDirectory_ = NativeFilenames::createRandomDirectoryName(baseWorkingDirectory_); + results_ = Results{}; +} + +std::unique_ptr MrccCalculator::getStructure() const { + return std::make_unique(atoms_); +} + +void MrccCalculator::setRequiredProperties(const PropertyList& requiredProperties) { + requiredProperties_ = requiredProperties; +} + +PropertyList MrccCalculator::getRequiredProperties() const { + return requiredProperties_; +} + +PropertyList MrccCalculator::possibleProperties() const { + return Property::Energy | Property::SuccessfulCalculation; +} + +const Results& MrccCalculator::calculate(std::string description) { + applySettings(); + try { + return calculateImpl(description); + } + catch (std::runtime_error& e) { + throw Core::UnsuccessfulCalculationException(e.what()); + } +} + +const Results& MrccCalculator::calculateImpl(std::string description) { + ExternalProgram externalProgram; + externalProgram.setWorkingDirectory(calculationDirectory_); + externalProgram.createWorkingDirectory(); + + MrccHelper helper(this->binaryDirectory_, this->calculationDirectory_); + MrccIO io(helper.getFiles(), *this->settings_, this->getMethodFamily()); + io.writeInput(this->atoms_); + helper.run(); + const std::string output = io.readOutput(); + + results_.set(std::move(description)); + if (requiredProperties_.containsSubSet(Property::Energy)) { + results_.set(io.getEnergy(output)); + } + results_.set(true); + results_.set(this->program); + return results_; +} + +const Utils::Settings& MrccCalculator::settings() const { + return *settings_; +} + +Utils::Settings& MrccCalculator::settings() { + return *settings_; +} + +const Utils::Results& MrccCalculator::results() const { + return results_; +} + +Utils::Results& MrccCalculator::results() { + return results_; +} + +void MrccCalculator::modifyPositions(Utils::PositionCollection newPositions) { + atoms_.setPositions(std::move(newPositions)); + results_ = Results{}; +} + +const Utils::PositionCollection& MrccCalculator::getPositions() const { + return atoms_.getPositions(); +} + +std::shared_ptr MrccCalculator::getState() const { + auto ret = std::make_shared(this->getCalculationDirectory()); + return ret; +} + +std::string MrccCalculator::getCalculationDirectory() const { + return calculationDirectory_; +} + +std::string MrccCalculator::getBinaryDirectory() const { + return this->binaryDirectory_; +} + +void MrccCalculator::applySettings() { + if (settings_->valid()) { + Solvation::ImplicitSolvation::solvationNeededAndPossible(availableSolvationModels_, *settings_); + } + else { + settings_->throwIncorrectSettings(); + } + this->baseWorkingDirectory_ = settings_->getString(SettingsNames::baseWorkingDirectory); +} + +void MrccCalculator::loadState(std::shared_ptr state) { + auto mrccState = std::dynamic_pointer_cast(state); +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine \ No newline at end of file diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.h b/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.h new file mode 100644 index 0000000..ba11465 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccCalculator.h @@ -0,0 +1,164 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILSOS_MRCCCALCULATOR_H +#define UTILSOS_MRCCCALCULATOR_H + +#include +#include +#include +#include +#include +#include +#include +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +/** + * @class + * @brief Base class for all MRCC calculators. + */ +class MrccCalculator : public CloneInterface, Core::Calculator> { + public: + static constexpr const char* program = "MRCC"; + static constexpr const char* binaryEnvVariable = "MRCC_BINARY_PATH"; + /// @brief Default Constructor. + MrccCalculator(); + /// @brief Default Destructor. + ~MrccCalculator() = default; + /// @brief Copy Constructor. + MrccCalculator(const MrccCalculator& rhs); + /** + * @brief Changes the molecular structure to calculate. + * @param structure A new AtomCollection to save. + */ + void setStructure(const AtomCollection& structure) override; + /** + * @brief Gets the molecular structure as a std::unique_ptr. + * @return std::unique_ptr + */ + std::unique_ptr getStructure() const override; + /** + * @brief Sets the properties to calculate. + * @param requiredProperties A PropertyList, a sequence of bits that represent the + * properties that must be calculated. + */ + void setRequiredProperties(const PropertyList& requiredProperties) override; + /** + * @brief Getter for the properties to calculate. + */ + PropertyList getRequiredProperties() const override; + /** + * @brief Returns the list of the possible properties to calculate analytically. + * By some method analytical hessian calculation is not possible. In this case the + * hessian calculation is done seminumerically. + */ + PropertyList possibleProperties() const override; + /** + * @brief The main function running calculations (dummy). + * + * @param description The calculation description. + * @return Result Return the result of the calculation. The object contains the + * properties that were given as requirement by the + * Calculator::setRequiredProperties function. + */ + const Results& calculate(std::string description) override; + /** + * @brief Getter for the name of the Calculator. + * @return Returns the name of the Calculator. + */ + std::string name() const override; + /** + * @brief Accessor for the settings. + * @return Settings& The settings. + */ + Settings& settings() override; + /** + * @brief Accessor for the settings. + * @return Settings& The settings. + */ + const Settings& settings() const override; + /** + * @brief Accessor for the saved instance of Results. + * @return Results& The results of the previous calculation. + */ + Results& results() override; + /** + * @brief Constant accessor for the Results. + * @return const Results& The results of the previous calculation. + */ + const Results& results() const override; + /** + * @brief Whether the calculator supports a method family + * @param methodFamily identifier for the method family + * @return whether the calculator supports a method family + */ + bool supportsMethodFamily(const std::string& methodFamily) const override; + /** + * @brief Allows to modify the positions of the underlying AtomCollection + * @param newPositions the new positions to be assigned to the underlying AtomCollection + */ + void modifyPositions(PositionCollection newPositions) override; + /** + * @brief Getter for the coordinates of the underlying AtomCollection + */ + const PositionCollection& getPositions() const override; + /** + * @brief Implements Core::StateHandableObject::getState(). + * @return std::shared_ptr The current state + */ + std::shared_ptr getState() const final; + /** + * @brief Implements Core::StateHandableObject::loadState(). + * @param state The new state. + */ + void loadState(std::shared_ptr state) final; + /** + * @brief Getter for the calculation directory. + */ + std::string getCalculationDirectory() const; + /** + * @breif Getter for the binary directory. + */ + std::string getBinaryDirectory() const; + /** + * @brief Whether the calculator has no underlying Python code and can therefore + * release the global interpreter lock in Python bindings + */ + bool allowsPythonGILRelease() const override { + return true; + }; + + private: + void applySettings(); + const Results& calculateImpl(std::string description); + /** + * @brief Must be implemented in all realizations of this calculator and return the method family, e.g., DFT or HF. + * @return The method family. + */ + virtual std::string getMethodFamily() const = 0; + + const std::string name_ = "MRCC"; + std::string calculationDirectory_; + std::string baseWorkingDirectory_; + std::string binaryDirectory_; + PropertyList requiredProperties_ = Utils::Property::Energy; + std::unique_ptr settings_; + Results results_; + const std::vector availableSolvationModels_ = std::vector{"iefpcm"}; + AtomCollection atoms_; +}; + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine + +#endif // UTILSOS_MRCCCALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.cpp new file mode 100644 index 0000000..3649e13 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.cpp @@ -0,0 +1,20 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccDFTCalculator.h" + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +std::string MrccDFTCalculator::getMethodFamily() const { + return "DFT"; +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.h b/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.h new file mode 100644 index 0000000..81608bd --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccDFTCalculator.h @@ -0,0 +1,32 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#ifndef UTILS_MRCCDFTCALCULATOR_H +#define UTILS_MRCCDFTCALCULATOR_H + +#include "Utils/ExternalQC/MRCC/MrccCalculator.h" + +namespace Scine::Utils::ExternalQC { + +/** + * @class + * @brief DFT calculator for MRCC. + */ +class MrccDFTCalculator final + : public Scine::Utils::CloneInterface { + public: + MrccDFTCalculator() = default; + ~MrccDFTCalculator() = default; + static constexpr const char* model = "DFT"; + + private: + std::string getMethodFamily() const override final; +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILS_MRCCDFTCALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.cpp new file mode 100644 index 0000000..7df5bb4 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.cpp @@ -0,0 +1,20 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccHFCalculator.h" + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +std::string MrccHFCalculator::getMethodFamily() const { + return "HF"; +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.h b/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.h new file mode 100644 index 0000000..1084f02 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccHFCalculator.h @@ -0,0 +1,32 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILS_MRCCHFCALCULATOR_H +#define UTILS_MRCCHFCALCULATOR_H + +#include "Utils/ExternalQC/MRCC/MrccCalculator.h" + +namespace Scine::Utils::ExternalQC { + +/** + * @class + * @brief Hartree--Fock calculator for MRCC. + */ +class MrccHFCalculator final : public Scine::Utils::CloneInterface { + public: + MrccHFCalculator() = default; + ~MrccHFCalculator() = default; + static constexpr const char* model = "HF"; + + private: + std::string getMethodFamily() const override final; +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILS_MRCCHFCALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.cpp new file mode 100644 index 0000000..97bcc1a --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.cpp @@ -0,0 +1,55 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccHelper.h" +#include "Utils/IO/NativeFilenames.h" +#include +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +MrccHelper::MrccHelper(const std::string& mrccBasePath, const std::string& workingDirectory) + : mrccBasePath_(mrccBasePath), + workingDirectory_(workingDirectory), + dmrccExecutable_(NativeFilenames::combinePathSegments(mrccBasePath_, MrccExecutableNames::dmrcc)), + ccsdExecutable_(NativeFilenames::combinePathSegments(mrccBasePath_, MrccExecutableNames::ccsd)), + scfExecutable_(NativeFilenames::combinePathSegments(mrccBasePath_, MrccExecutableNames::scf)), + files_(workingDirectory_) { + if (!boost::filesystem::exists(this->dmrccExecutable_)) { + throw std::runtime_error("MRCC calculator cannot locate the dmrcc executable at " + this->dmrccExecutable_); + } + if (!boost::filesystem::exists(this->ccsdExecutable_)) { + throw std::runtime_error("MRCC calculator cannot locate the ccsd executable at " + this->ccsdExecutable_); + } + if (!boost::filesystem::exists(this->scfExecutable_)) { + throw std::runtime_error("MRCC calculator cannot locate the scf executable at " + this->scfExecutable_); + } +} + +const MrccFiles& MrccHelper::getFiles() { + return this->files_; +} + +void MrccHelper::run() { + const auto workingDirectory = boost::process::start_dir(this->workingDirectory_); + boost::process::ipstream stderr; + boost::filesystem::remove(files_.output); + boost::process::child c(this->dmrccExecutable_, boost::process::std_out > files_.output, + boost::process::std_err > stderr, workingDirectory); + c.wait(); +} + +MrccFiles::MrccFiles(const std::string& baseDir) { + input = NativeFilenames::combinePathSegments(baseDir, MrccFileNames::input); + output = NativeFilenames::combinePathSegments(baseDir, MrccFileNames::output); +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.h b/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.h new file mode 100644 index 0000000..bc325ad --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccHelper.h @@ -0,0 +1,68 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILSOS_MRCCHELPER_H +#define UTILSOS_MRCCHELPER_H + +#include + +namespace Scine::Utils::ExternalQC { +/** + * @class + * @brief A struct to organize the files used with MRCC. + */ +struct MrccFiles { + /** + * @brief Constructor + * @param baseDir The directory in which the calculations should be run. + */ + MrccFiles(const std::string& baseDir); + + std::string input; + std::string output; +}; + +/** + * @class + * @brief Helper to run MRCC calculations. + */ +class MrccHelper { + public: + MrccHelper(const std::string& mrccBasePath, const std::string& workingDirectory); + + const MrccFiles& getFiles(); + /** + * @brief Run MRCC as `dmrcc > dmrcc.out`. + */ + void run(); + + private: + const std::string mrccBasePath_; + const std::string workingDirectory_; + const std::string dmrccExecutable_; + const std::string ccsdExecutable_; + const std::string scfExecutable_; + const MrccFiles files_; +}; + +namespace MrccExecutableNames { +static const std::string dmrcc = "dmrcc"; +static const std::string ccsd = "ccsd"; +static const std::string scf = "scf"; +} // namespace MrccExecutableNames + +namespace MrccFileNames { +/// @brief The input file name is fixed by MRCC to MINP. +static const std::string input = "MINP"; +/// @brief Default output file name for MRCC. +static const std::string output = "dmrcc.out"; +} // namespace MrccFileNames + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILSOS_MRCCHELPER_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccIO.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccIO.cpp new file mode 100644 index 0000000..a3f554d --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccIO.cpp @@ -0,0 +1,272 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include "MrccIO.h" +#include "Utils/IO/NativeFilenames.h" +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +MrccIO::MrccIO(const MrccFiles& files, const Settings& settings, const std::string& methodFamily) + : files_(files), settings_(settings), mrccMethod_(getMrccMethod(settings, methodFamily)) { +} + +void MrccIO::writeInput(const AtomCollection& atoms) { + std::ofstream outStream; + outStream.open(files_.input); + this->addAllowedResources(outStream); + this->addChargeAndMultiplicity(outStream); + this->addMethodDefinition(outStream); + this->addSCFKeywords(outStream); + this->addBasisSetKeyword(outStream); + this->addSolvationKeywords(outStream); + this->addSCFTypeKeyword(outStream); + // The coordinate definition should remain the last part of the input because we just append the xyz-file. + this->addCoordinateDefinition(atoms, outStream); + outStream.close(); +} + +void MrccIO::addAllowedResources(std::ofstream& outStream) { + outStream << "mem=" << settings_.getInt(Utils::SettingsNames::externalProgramMemory) << "mb" << std::endl; +} + +void MrccIO::addChargeAndMultiplicity(std::ofstream& outStream) { + outStream << "mult=" << settings_.getInt(Utils::SettingsNames::spinMultiplicity) << std::endl; + outStream << "charge=" << settings_.getInt(Utils::SettingsNames::molecularCharge) << std::endl; +} + +void MrccIO::addMethodDefinition(std::ofstream& outStream) { + this->addCalcKeyword(outStream); + if (this->isLocalCorrelation()) { + this->addLocalCorrelationKeywords(outStream); + } +} + +void MrccIO::addLocalCorrelationKeywords(std::ofstream& outStream) { + outStream << "lcorthr=" << this->getLNOThresholdsFromMethod() << std::endl; + outStream << "core=frozen" << std::endl; + outStream << "ccsalg=dfdirect" << std::endl; + outStream << "ccprog=ccsd" << std::endl; +} + +void MrccIO::addCalcKeyword(std::ofstream& outStream) { + switch (mrccMethod_) { + case MrccMethod::HF: { + outStream << "calc=hf" << std::endl; + return; + } + case MrccMethod::DFT: { + outStream << "calc=" << this->functionalInMrccFormat() << std::endl; + return; + } + case MrccMethod::LNO_MP2: { + outStream << "calc=lno-mp2" << std::endl; + return; + } + case MrccMethod::LNO_CCSD: { + outStream << "calc=lno-ccsd" << std::endl; + outStream << "localcc=on" << std::endl; + return; + } + case MrccMethod::LNO_CCSD_T: { + outStream << "calc=lno-ccsd(t)" << std::endl; + outStream << "localcc=on" << std::endl; + return; + } + } + throw std::logic_error("MRCC method not handled in switch."); +} + +void MrccIO::addSCFTypeKeyword(std::ofstream& outStream) { + const auto spinMode = SpinModeInterpreter::getSpinModeFromString(settings_.getString(Utils::SettingsNames::spinMode)); + switch (spinMode) { + case SpinMode::None: + case SpinMode::Any: + return; + case SpinMode::Restricted: { + outStream << "scftype=RHF" << std::endl; + return; + } + case SpinMode::Unrestricted: { + outStream << "scftype=UHF" << std::endl; + return; + } + case SpinMode::RestrictedOpenShell: { + outStream << "scftype=ROHF" << std::endl; + return; + } + } + throw std::runtime_error("Spin mode not handled in MRCC calculator."); +} + +void MrccIO::addSCFKeywords(std::ofstream& outStream) { + if (settings_.getBool(Utils::SettingsNames::scfDamping)) + outStream << "scfdamp=" << settings_.getDouble(SettingsNames::scfDampingValue) << std::endl; + outStream << "scflshift=" << settings_.getDouble(SettingsNames::scfOrbitalShift) << std::endl; + const double scfTol = settings_.getDouble(Utils::SettingsNames::selfConsistenceCriterion); + outStream << "scftol=" << int(round(-log10(scfTol))) << std::endl; + outStream << "scfmaxit=100" << std::endl; +} + +void MrccIO::addSolvationKeywords(std::ofstream& outStream) { + const std::string solvation = settings_.getString(Utils::SettingsNames::solvation); + const std::string solvent = settings_.getString(Utils::SettingsNames::solvent); + if (solvation == "iefpcm") { + outStream << "pcm=" << solvent << std::endl; + } +} + +void MrccIO::addBasisSetKeyword(std::ofstream& outStream) { + const std::string basis = settings_.getString(Utils::SettingsNames::basisSet); + outStream << "basis=" << basis << std::endl; +} + +void MrccIO::addCoordinateDefinition(const AtomCollection& atoms, std::ofstream& outStream) { + outStream << "geom=xyz" << std::endl; + outStream << atoms.size() << "\n" << std::endl; + for (const auto& atom : atoms) { + std::string elementName = ElementInfo::symbol(atom.getElementType()); + outStream << std::setw(4) << std::left; + outStream << elementName << atom.getPosition() * Constants::angstrom_per_bohr << "\n"; + } + outStream << std::right << std::setw(0); + outStream.flush(); +} + +std::string MrccIO::getLNOThresholdsFromMethod() { + std::string method = settings_.getString(Utils::SettingsNames::method); + boost::algorithm::to_lower(method); + std::vector lnoOptions = {"vloose", "loose", "normal", "tight", "vtight", "vvtight"}; + for (const auto& option : lnoOptions) { + if (method.find(option) != std::string::npos) + return option; + } + this->getLog().warning << "No LNO threshold definition detected for the local correlation calculation with MRCC." + << " The calculation will be performed with 'normal' settings." + << " Input example: tight-lno-ccsd(t)" << Core::Log::nl; + return "normal"; +} + +bool MrccIO::isLocalCorrelation() { + return mrccMethod_ == MrccMethod::LNO_MP2 || mrccMethod_ == MrccMethod::LNO_CCSD || mrccMethod_ == MrccMethod::LNO_CCSD_T; +} + +std::string MrccIO::readOutput() { + std::ifstream fin; + fin.exceptions(std::ifstream::failbit | std::ifstream::badbit); + if (!boost::filesystem::exists(this->files_.output)) { + throw std::runtime_error("File " + this->files_.output + " not found."); + } + fin.open(this->files_.output); + std::string out = std::string(std::istreambuf_iterator{fin}, {}); + fin.close(); + ensureSuccessFullCalculation(out); + return out; +} + +std::string MrccIO::getEnergyString() { + switch (mrccMethod_) { + case MrccMethod::HF: + return "FINAL HARTREE-FOCK ENERGY:"; + case MrccMethod::DFT: + return this->functionalInMrccFormat() + " energy \\[au\\]:"; + case MrccMethod::LNO_MP2: + return R"(DF-MP2 energy \[au\]:)"; + case MrccMethod::LNO_CCSD: + return R"(Total LNO-CCSD energy with MP2 corrections \[au\]:)"; + case MrccMethod::LNO_CCSD_T: + return R"(Total LNO-CCSD\(T\) energy with MP2 corrections \[au\]:)"; + } + throw std::logic_error("MRCC method option not handled in switch."); +} + +double MrccIO::getEnergy(const std::string& output) { + std::string regexString = this->getEnergyString() + " + " + Regex::capturingFloatingPointNumber(); + std::regex regex(regexString); + std::sregex_iterator iter(output.begin(), output.end(), regex); + std::sregex_iterator end; + double energy = 0.0; + bool found = false; + while (iter != end) { + energy = std::stod((*iter)[1]); + found = true; + ++iter; + } + if (!found) { + throw OutputFileParsingError("Energy could not be read from MRCC output."); + } + return energy; +} + +void MrccIO::ensureSuccessFullCalculation(const std::string& out) { + const std::string scfFailure = "THE SCF ITERATION HAS NOT CONVERGED"; + const std::string normalTermination = "Normal termination of mrcc"; + if (out.find(scfFailure) != std::string::npos) { + throw ScfNotConvergedError("MRCC could not converge the SCF."); + } + if (out.find(normalTermination) == std::string::npos) { + throw OutputFileParsingError("MRCC did not terminate normally."); + } +} + +MrccMethod MrccIO::getMrccMethod(const Settings& settings, const std::string& methodFamily) { + if (caseInsensitiveEqual(methodFamily, "hf")) { + return MrccMethod::HF; + } + if (caseInsensitiveEqual(methodFamily, "dft")) { + return MrccMethod::DFT; + } + if (caseInsensitiveEqual(methodFamily, "mp2")) { + return MrccMethod::LNO_MP2; + } + if (caseInsensitiveEqual(methodFamily, "cc")) { + std::string method = settings.getString(Utils::SettingsNames::method); + boost::algorithm::to_lower(method); + if (method.find("ccsd(t)") != std::string::npos) { + return MrccMethod::LNO_CCSD_T; + } + if (method.find("ccsd") != std::string::npos) { + return MrccMethod::LNO_CCSD; + } + throw std::runtime_error("Electronic structure method " + method + " combined with the method family " + + methodFamily + " is unknown to MRCC."); + } + throw std::runtime_error("Unknown electronic structure method family to MRCC " + methodFamily); +} + +std::string MrccIO::functionalInMrccFormat() { + const std::string functional = settings_.getString(Utils::SettingsNames::method); + auto methodInput = Scine::Utils::CalculationRoutines::splitIntoMethodAndDispersion(functional); + boost::to_upper(methodInput.first); + if (methodInput.second.empty()) { + return methodInput.first; + } + if (caseInsensitiveEqual("D3BJ", methodInput.second)) { + return methodInput.first + "-D3"; + } + throw std::runtime_error("The SCINE-MRCC interface supports only D3BJ as dispersion correction."); +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccIO.h b/src/Utils/Utils/ExternalQC/MRCC/MrccIO.h new file mode 100644 index 0000000..4084395 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccIO.h @@ -0,0 +1,88 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILSOS_MRCCIO_H +#define UTILSOS_MRCCIO_H + +#include +#include +#include +#include +#include +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { +/** + * @class + * @brief The supported MRCC methods. + */ +enum class MrccMethod { HF = 0, DFT = 1, LNO_MP2 = 2, LNO_CCSD = 3, LNO_CCSD_T = 4 }; +/** + * @class + * @brief This class handles the input file generation and output file parsing for MRCC. + */ +class MrccIO : public Core::ObjectWithLog { + public: + /** + * @brief Constructor. + * @param files The MRCC files, e.g., input and output. + * @param settings The calculation settings. + * @param methodFamily The method family, e.g., HF, DFT, MP2, or CC. + */ + MrccIO(const MrccFiles& files, const Settings& settings, const std::string& methodFamily); + + /** + * @brief Write the MRCC input file for the given molecule and settings. + * @param atoms The molecular structure. + */ + void writeInput(const AtomCollection& atoms); + /** + * @brief Read the output file. + */ + std::string readOutput(); + /** + * @brief Getter for the energy. + * @param output The output file as a string. + * @return The energy. + */ + double getEnergy(const std::string& output); + + private: + const MrccFiles files_; + const Settings settings_; + const MrccMethod mrccMethod_; + + ///@brief Resolve the method to the possible MrccMethod-options. + static MrccMethod getMrccMethod(const Settings& settings, const std::string& methodFamily); + void ensureSuccessFullCalculation(const std::string& out); + + // Add keyword blocks to the MRCC input + void addCoordinateDefinition(const AtomCollection& atoms, std::ofstream& outStream); + void addAllowedResources(std::ofstream& outStream); + void addChargeAndMultiplicity(std::ofstream& outStream); + void addMethodDefinition(std::ofstream& outStream); + void addSCFKeywords(std::ofstream& outStream); + void addCalcKeyword(std::ofstream& outStream); + void addSolvationKeywords(std::ofstream& outStream); + void addBasisSetKeyword(std::ofstream& outStream); + void addSCFTypeKeyword(std::ofstream& outStream); + void addLocalCorrelationKeywords(std::ofstream& outStream); + + bool isLocalCorrelation(); + std::string getLNOThresholdsFromMethod(); + std::string getEnergyString(); + std::string functionalInMrccFormat(); +}; + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine + +#endif // UTILSOS_MRCCIO_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.cpp new file mode 100644 index 0000000..a7aed6f --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.cpp @@ -0,0 +1,20 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#include "MrccMP2Calculator.h" + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +std::string MrccMP2Calculator::getMethodFamily() const { + return "MP2"; +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.h b/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.h new file mode 100644 index 0000000..9d90383 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccMP2Calculator.h @@ -0,0 +1,32 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#ifndef UTILS_MRCCMP2CALCULATOR_H +#define UTILS_MRCCMP2CALCULATOR_H + +#include "Utils/ExternalQC/MRCC/MrccCalculator.h" + +namespace Scine::Utils::ExternalQC { + +/** + * @class + * @brief MP2 calculator for MRCC. + */ +class MrccMP2Calculator final + : public Scine::Utils::CloneInterface { + public: + MrccMP2Calculator() = default; + ~MrccMP2Calculator() = default; + static constexpr const char* model = "MP2"; + + private: + std::string getMethodFamily() const override final; +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILS_MRCCMP2CALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.cpp new file mode 100644 index 0000000..867f855 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.cpp @@ -0,0 +1,168 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include "Utils/ExternalQC/MRCC/MrccSettings.h" +#include +#include +#include +#include + +namespace Scine::Utils::ExternalQC { + +MrccSettings::MrccSettings() : Settings("MrccSettings") { + addMolecularCharge(_fields); + addSpinMultiplicity(_fields); + addSelfConsistenceCriterion(_fields); + addMaxScfIterations(_fields); + addMethod(_fields); + addBasisSet(_fields); + addSpinMode(_fields); + addNumProcs(_fields); + addMemory(_fields); + addBaseWorkingDirectory(_fields); + addScfDamping(_fields); + addScfDampingValue(_fields); + addScfOrbitalShift(_fields); + addSolvent(_fields); + addSolvation(_fields); + addTemperature(_fields); + addElectronicTemperature(_fields); + addPressure(_fields); + resetToDefaults(); +} + +void MrccSettings::addMolecularCharge(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::IntDescriptor molecularCharge("Sets the molecular charge to use in the calculation."); + molecularCharge.setMinimum(-10); + molecularCharge.setMaximum(10); + molecularCharge.setDefaultValue(0); + settings.push_back(Scine::Utils::SettingsNames::molecularCharge, std::move(molecularCharge)); +} + +void MrccSettings::addSpinMultiplicity(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::IntDescriptor spinMultiplicity("Sets the desired spin multiplicity to use in the " + "calculation."); + spinMultiplicity.setMinimum(1); + spinMultiplicity.setMaximum(10); + spinMultiplicity.setDefaultValue(1); + settings.push_back(Scine::Utils::SettingsNames::spinMultiplicity, std::move(spinMultiplicity)); +} + +void MrccSettings::addSelfConsistenceCriterion(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor selfConsistenceCriterion("Sets the desired convergence criterion."); + selfConsistenceCriterion.setMinimum(0); + selfConsistenceCriterion.setDefaultValue(1e-7); + settings.push_back(Scine::Utils::SettingsNames::selfConsistenceCriterion, std::move(selfConsistenceCriterion)); +} + +void MrccSettings::addMethod(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor method("The method used in the MRCC calculation."); + method.setDefaultValue("lno-ccsd(t)"); + settings.push_back(Utils::SettingsNames::method, std::move(method)); +} + +void MrccSettings::addBasisSet(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor basisSet("The basis set used in the calculation."); + basisSet.setDefaultValue("def2-SVP"); + settings.push_back(Utils::SettingsNames::basisSet, std::move(basisSet)); +} + +void MrccSettings::addSpinMode(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::OptionListDescriptor spinMode("The spin mode such as 'restricted' or 'unrestricted'."); + spinMode.addOption(SpinModeInterpreter::getStringFromSpinMode(SpinMode::Any)); + spinMode.addOption(SpinModeInterpreter::getStringFromSpinMode(SpinMode::Restricted)); + spinMode.addOption(SpinModeInterpreter::getStringFromSpinMode(SpinMode::RestrictedOpenShell)); + spinMode.addOption(SpinModeInterpreter::getStringFromSpinMode(SpinMode::Unrestricted)); + spinMode.setDefaultOption(SpinModeInterpreter::getStringFromSpinMode(SpinMode::Any)); + settings.push_back(Utils::SettingsNames::spinMode, std::move(spinMode)); +} + +void MrccSettings::addNumProcs(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::IntDescriptor numProcs("Number of processes for the calculation."); + numProcs.setDefaultValue(1); + numProcs.setMinimum(1); + settings.push_back(Utils::SettingsNames::externalProgramNProcs, std::move(numProcs)); +} + +void MrccSettings::addMemory(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::IntDescriptor memory("Available system memory in MB."); + memory.setDefaultValue(1024); + settings.push_back(Utils::SettingsNames::externalProgramMemory, std::move(memory)); +} + +void MrccSettings::addBaseWorkingDirectory(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor baseWorkingDirectory("Base directory for the calculations."); + baseWorkingDirectory.setDefaultValue(FilesystemHelpers::currentDirectory()); + settings.push_back(SettingsNames::baseWorkingDirectory, std::move(baseWorkingDirectory)); +} + +void MrccSettings::addMaxScfIterations(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::IntDescriptor maxScfIterations("Maximum number of SCF iterations."); + maxScfIterations.setMinimum(1); + maxScfIterations.setDefaultValue(100); + settings.push_back(Scine::Utils::SettingsNames::maxScfIterations, std::move(maxScfIterations)); +} + +void MrccSettings::addScfDamping(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::BoolDescriptor scfDamping("Enable stronger SCF damping (true/false)."); + scfDamping.setDefaultValue(false); + settings.push_back(Utils::SettingsNames::scfDamping, std::move(scfDamping)); +} + +void MrccSettings::addScfDampingValue(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor scfDampingValue("Specify exact SCF damping value to be used."); + scfDampingValue.setDefaultValue(0.7); + settings.push_back(SettingsNames::scfDampingValue, std::move(scfDampingValue)); +} + +void MrccSettings::addScfOrbitalShift(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor scfOrbitalShift( + "Shift the virtual orbitals to higher energies to aid convergence."); + // internal default + scfOrbitalShift.setDefaultValue(0.2); + settings.push_back(SettingsNames::scfOrbitalShift, std::move(scfOrbitalShift)); +} + +void MrccSettings::addSolvent(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor solventOption("Sets the implicit solvent."); + solventOption.setDefaultValue(""); + settings.push_back(Utils::SettingsNames::solvent, std::move(solventOption)); +} + +void MrccSettings::addSolvation(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor solvationOption( + "Sets the implicit solvation model in the MRCC calculation."); + solvationOption.setDefaultValue(""); + settings.push_back(Utils::SettingsNames::solvation, std::move(solvationOption)); +} + +void MrccSettings::addTemperature(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor value( + "The temperature (not used by MRCC but required in the model definition)."); + value.setMinimum(0.0); + value.setDefaultValue(298.15); + settings.push_back(Scine::Utils::SettingsNames::temperature, std::move(value)); +} + +void MrccSettings::addElectronicTemperature(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor value( + "The electronic temperature (not used by MRCC but required in the model definition)."); + value.setMinimum(0.0); + value.setDefaultValue(0.0); + settings.push_back(Scine::Utils::SettingsNames::electronicTemperature, std::move(value)); +} + +void MrccSettings::addPressure(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::DoubleDescriptor value( + "The pressure (not used by MRCC but required in the model definition)."); + value.setMinimum(0.0); + value.setDefaultValue(101325.0); + settings.push_back(Scine::Utils::SettingsNames::pressure, std::move(value)); +} + +} // namespace Scine::Utils::ExternalQC diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.h b/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.h new file mode 100644 index 0000000..b4682cb --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccSettings.h @@ -0,0 +1,51 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILSOS_MRCCSETTINGS_H +#define UTILSOS_MRCCSETTINGS_H + +#include + +namespace Scine::Utils::ExternalQC { + +/** + * @class MrccSettings MrccSettings.h + * @brief Settings for MRCC calculations. + */ +class MrccSettings : public Scine::Utils::Settings { + public: + /** + * Constructor. + */ + MrccSettings(); + + private: + // Populate settings. + void addMolecularCharge(UniversalSettings::DescriptorCollection& settings); + void addSpinMultiplicity(UniversalSettings::DescriptorCollection& settings); + void addSelfConsistenceCriterion(UniversalSettings::DescriptorCollection& settings); + void addMaxScfIterations(UniversalSettings::DescriptorCollection& settings); + void addMethod(UniversalSettings::DescriptorCollection& settings); + void addBasisSet(UniversalSettings::DescriptorCollection& settings); + void addSpinMode(UniversalSettings::DescriptorCollection& settings); + void addNumProcs(UniversalSettings::DescriptorCollection& settings); + void addMemory(UniversalSettings::DescriptorCollection& settings); + void addBaseWorkingDirectory(UniversalSettings::DescriptorCollection& settings); + void addScfDamping(UniversalSettings::DescriptorCollection& settings); + void addScfDampingValue(UniversalSettings::DescriptorCollection& settings); + void addScfOrbitalShift(UniversalSettings::DescriptorCollection& settings); + void addSolvent(UniversalSettings::DescriptorCollection& settings); + void addSolvation(UniversalSettings::DescriptorCollection& settings); + void addTemperature(UniversalSettings::DescriptorCollection& settings); + void addElectronicTemperature(UniversalSettings::DescriptorCollection& settings); + void addPressure(UniversalSettings::DescriptorCollection& settings); +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILSOS_MRCCSETTINGS_H diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccState.cpp b/src/Utils/Utils/ExternalQC/MRCC/MrccState.cpp new file mode 100644 index 0000000..8874b28 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccState.cpp @@ -0,0 +1,30 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#include "MrccState.h" +#include "Utils/IO/FilesystemHelpers.h" +#include "Utils/Technical/UniqueIdentifier.h" +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +MrccState::MrccState(std::string dir) : directory(std::move(dir)) { + UniqueIdentifier id; + stateIdentifier = id.getStringRepresentation(); + FilesystemHelpers::createDirectories(stateIdentifier); +} + +MrccState::~MrccState() { + boost::filesystem::remove_all(stateIdentifier); +} + +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/MRCC/MrccState.h b/src/Utils/Utils/ExternalQC/MRCC/MrccState.h new file mode 100644 index 0000000..f6198be --- /dev/null +++ b/src/Utils/Utils/ExternalQC/MRCC/MrccState.h @@ -0,0 +1,32 @@ +/** + * @file + * @brief Default module that is always loaded by Core + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILSOS_MRCCSTATE_H +#define UTILSOS_MRCCSTATE_H + +#include +#include + +namespace Scine::Utils::ExternalQC { + +/** + * @class + * @brief The MRCC state. + */ +struct MrccState final : public Core::State { + MrccState(std::string dir); + /// @brief Destructor, deletes all files. + ~MrccState() final; + + std::string directory; + std::string stateIdentifier; +}; + +} // namespace Scine::Utils::ExternalQC + +#endif // UTILSOS_MRCCSTATE_H diff --git a/src/Utils/Utils/ExternalQC/Orca/MoessbauerParameters.h b/src/Utils/Utils/ExternalQC/Orca/MoessbauerParameters.h new file mode 100644 index 0000000..37a2373 --- /dev/null +++ b/src/Utils/Utils/ExternalQC/Orca/MoessbauerParameters.h @@ -0,0 +1,52 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ +#ifndef UTILS_ORCAMOESSBAUERCONTAINER_H +#define UTILS_ORCAMOESSBAUERCONTAINER_H + +#include "Utils/ExternalQC/SettingsNames.h" +#include "Utils/Geometry/AtomCollection.h" +#include "Utils/Settings.h" +#include + +namespace Scine { +namespace Utils { +namespace ExternalQC { + +namespace Moessbauer { +struct MoessbauerParameterContainer { + int numIrons = 0; + std::vector quadrupoleSplittings; + std::vector etas; + std::vector densities; + + bool isApprox(const MoessbauerParameterContainer& rhs) const { + return (std::fabs(this->numIrons - rhs.numIrons) == 0 && + std::equal(this->quadrupoleSplittings.begin(), this->quadrupoleSplittings.end(), rhs.quadrupoleSplittings.begin()) && + std::equal(this->etas.begin(), this->etas.end(), rhs.etas.begin()) && + std::equal(this->densities.begin(), this->densities.end(), rhs.densities.begin())); + } +}; + +inline bool moessbauerNeededAndPossible(const Utils::AtomCollection& structure, const Settings& settings) { + bool moessbauerRequired = settings.getBool(Utils::ExternalQC::SettingsNames::calculateMoessbauerParameter); + bool structureContainsIron = std::any_of(std::begin(structure), std::end(structure), [&](const Utils::Atom& a) { + return (a.getElementType() == Utils::ElementType::Fe); + }); + return (moessbauerRequired && structureContainsIron); +} + +inline int determineNumIrons(const Utils::AtomCollection& structure) { + return std::count_if(structure.begin(), structure.end(), + [&](const Utils::Atom& a) { return a.getElementType() == Utils::ElementType::Fe; }); +} + +} // namespace Moessbauer +} // namespace ExternalQC +} // namespace Utils +} // namespace Scine + +#endif // UTILS_ORCACALCULATOR_H diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.cpp b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.cpp index 586584f..6d3f68c 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.cpp +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.cpp @@ -1,11 +1,12 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/ExternalQC/Orca/OrcaCalculator.h" #include "Utils/ExternalQC/ExternalProgram.h" +#include "Utils/ExternalQC/Orca/MoessbauerParameters.h" #include "Utils/ExternalQC/Orca/OrcaCalculatorSettings.h" #include "Utils/ExternalQC/Orca/OrcaHessianOutputParser.h" #include "Utils/ExternalQC/Orca/OrcaInputFileCreator.h" @@ -52,17 +53,18 @@ OrcaCalculator::OrcaCalculator() { applySettings(); } -OrcaCalculator::OrcaCalculator(const OrcaCalculator& rhs) { +OrcaCalculator::OrcaCalculator(const OrcaCalculator& rhs) : CloneInterface(rhs) { this->requiredProperties_ = rhs.requiredProperties_; auto valueCollection = dynamic_cast(rhs.settings()); this->settings_ = std::make_unique(Utils::Settings(valueCollection, rhs.settings().getDescriptorCollection())); this->setLog(rhs.getLog()); applySettings(); - this->setStructure(rhs.atoms_); - this->results() = rhs.results(); - this->orcaExecutable_ = rhs.orcaExecutable_; - this->binaryHasBeenChecked_ = rhs.binaryHasBeenChecked_; + atoms_ = rhs.atoms_; + calculationDirectory_ = NativeFilenames::createRandomDirectoryName(baseWorkingDirectory_); + results_ = rhs.results(); + orcaExecutable_ = rhs.orcaExecutable_; + binaryHasBeenChecked_ = rhs.binaryHasBeenChecked_; } void OrcaCalculator::applySettings() { @@ -84,6 +86,12 @@ void OrcaCalculator::applySettings() { "recommended by ORCA developers." << Core::Log::nl; } + if (requiredProperties_.containsSubSet(Property::Gradients) && + std::find(numGradMethods_.begin(), numGradMethods_.end(), settings_->getString(Utils::SettingsNames::method)) != + numGradMethods_.end()) { + settings_->modifyString(SettingsNames::gradientCalculationType, "numerical"); + this->getLog().output << "Calculating gradients numerically." << Core::Log::nl; + } if (requiredProperties_.containsSubSet(Property::Hessian) && std::find(numFreqMethods_.begin(), numFreqMethods_.end(), settings_->getString(Utils::SettingsNames::method)) != numFreqMethods_.end()) { @@ -118,6 +126,9 @@ const Utils::PositionCollection& OrcaCalculator::getPositions() const { void OrcaCalculator::setRequiredProperties(const PropertyList& requiredProperties) { requiredProperties_ = requiredProperties; + if (requiredProperties_.containsSubSet(Property::Thermochemistry)) { + requiredProperties_.addProperty(Property::Hessian); + } } PropertyList OrcaCalculator::getRequiredProperties() const { @@ -127,7 +138,7 @@ PropertyList OrcaCalculator::getRequiredProperties() const { Utils::PropertyList OrcaCalculator::possibleProperties() const { return Property::Energy | Property::Gradients | Property::Hessian | Property::BondOrderMatrix | Property::Thermochemistry | Property::AtomicCharges | Property::PointChargesGradients | - Property::OrbitalEnergies | Property::SuccessfulCalculation; + Property::MoessbauerParameter | Property::OrbitalEnergies | Property::SuccessfulCalculation; } const Results& OrcaCalculator::calculate(std::string description) { @@ -204,6 +215,14 @@ const Results& OrcaCalculator::calculateImpl(std::string description) { OrcaPointChargesGradientsFileParser pcParser(pcGradientsFile); results_.set(pcParser.getPointChargesGradients()); } + if (requiredProperties_.containsSubSet(Property::MoessbauerParameter)) { + Moessbauer::MoessbauerParameterContainer moessbauerContainer; + int numIrons = Moessbauer::determineNumIrons(atoms_); + moessbauerContainer.etas = parser.getMoessbauerAsymmetryParameter(numIrons); + moessbauerContainer.quadrupoleSplittings = parser.getMoessbauerQuadrupoleSplittings(numIrons); + moessbauerContainer.densities = parser.getMoessbauerIronElectronDensities(numIrons); + results_.set(moessbauerContainer); + } if (requiredProperties_.containsSubSet(Property::OrbitalEnergies)) { results_.set(parser.getOrbitalEnergies()); } diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.h b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.h index 7ee9f55..ed73899 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ORCACALCULATOR_H @@ -122,6 +122,13 @@ class OrcaCalculator final : public CloneInterface{"DFT", "HF", "CC", "HF-3C", "PBEH-3C", "B97-3C"}; // incomplete list of methods with no analytical Hessian, add if you find a new one const std::vector numFreqMethods_ = - std::vector{"M06", "DLPNO-CCSD(T)", "DLPNO-CCSD", "HF-3C", "PBEH-3C", "B97-3C"}; + std::vector{"M06", "DLPNO-CCSD(T)", "DLPNO-CCSD(T)-F12", "DLPNO-CCSD", "HF-3C", "PBEH-3C", "B97-3C"}; + // incomplete list of methods with no analytical gradient, add if you find a new one + const std::vector numGradMethods_ = std::vector{"DLPNO-CCSD(T)", "DLPNO-CCSD(T)-F12"}; }; } // namespace ExternalQC diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculatorSettings.h b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculatorSettings.h index edf7e05..64f5e7c 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaCalculatorSettings.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaCalculatorSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ORCACALCULATORSETTINGS_H @@ -43,12 +43,16 @@ class OrcaCalculatorSettings : public Scine::Utils::Settings { void addSolvation(UniversalSettings::DescriptorCollection& settings); void addElectronicTemperature(UniversalSettings::DescriptorCollection& settings); void addScfDamping(UniversalSettings::DescriptorCollection& settings); + void addGradientCalculationType(UniversalSettings::DescriptorCollection& settings); void addHessianCalculationType(UniversalSettings::DescriptorCollection& settings); void addSpecialOption(UniversalSettings::DescriptorCollection& settings); void addBrokenSymmetryOption(UniversalSettings::DescriptorCollection& settings); void addSpinFlipSites(UniversalSettings::DescriptorCollection& settings); void addInitialMultiplicity(UniversalSettings::DescriptorCollection& settings); + void addCalculateMoessbauerParameter(UniversalSettings::DescriptorCollection& settings); void addScfCriterionEnforce(UniversalSettings::DescriptorCollection& settings); + void addOrcaAuxCBasisSet(UniversalSettings::DescriptorCollection& settings); + void addOrcaCabsBasisSet(UniversalSettings::DescriptorCollection& settings); /** * @brief Constructor that populates the OrcaCalculatorSettings. @@ -72,13 +76,17 @@ class OrcaCalculatorSettings : public Scine::Utils::Settings { addSolvent(_fields); addSolvation(_fields); addScfDamping(_fields); + addGradientCalculationType(_fields); addHessianCalculationType(_fields); addElectronicTemperature(_fields); addSpecialOption(_fields); addBrokenSymmetryOption(_fields); addSpinFlipSites(_fields); addInitialMultiplicity(_fields); + addCalculateMoessbauerParameter(_fields); addScfCriterionEnforce(_fields); + addOrcaAuxCBasisSet(_fields); + addOrcaCabsBasisSet(_fields); resetToDefaults(); }; }; @@ -214,6 +222,14 @@ inline void OrcaCalculatorSettings::addHessianCalculationType(UniversalSettings: settings.push_back(ExternalQC::SettingsNames::hessianCalculationType, std::move(hessianType)); } +inline void OrcaCalculatorSettings::addGradientCalculationType(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::OptionListDescriptor gradientType("The method for calculating the gradient."); + gradientType.addOption("analytical"); + gradientType.addOption("numerical"); + gradientType.setDefaultOption("analytical"); + settings.push_back(ExternalQC::SettingsNames::gradientCalculationType, std::move(gradientType)); +} + inline void OrcaCalculatorSettings::addElectronicTemperature(UniversalSettings::DescriptorCollection& settings) { Utils::UniversalSettings::DoubleDescriptor electronicTemperature( "Sets the electronic temperature for SCF calculations."); @@ -250,6 +266,13 @@ inline void OrcaCalculatorSettings::addInitialMultiplicity(UniversalSettings::De settings.push_back(ExternalQC::SettingsNames::initialSpinMultiplicity, std::move(initialSpinMultiplicity)); } +inline void OrcaCalculatorSettings::addCalculateMoessbauerParameter(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::BoolDescriptor calculateMoessbauerParameter( + "Whether to calculate the 57-Fe Moessbauer parameters."); + calculateMoessbauerParameter.setDefaultValue(false); + settings.push_back(ExternalQC::SettingsNames::calculateMoessbauerParameter, std::move(calculateMoessbauerParameter)); +} + inline void OrcaCalculatorSettings::addScfCriterionEnforce(UniversalSettings::DescriptorCollection& settings) { Utils::UniversalSettings::BoolDescriptor scfEnforce( "Whether the set self_consistence_criterion should not be made stricter, " @@ -258,6 +281,20 @@ inline void OrcaCalculatorSettings::addScfCriterionEnforce(UniversalSettings::De settings.push_back(SettingsNames::enforceScfCriterion, std::move(scfEnforce)); } +inline void OrcaCalculatorSettings::addOrcaAuxCBasisSet(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor orcaAuxCBasisSet( + "Sets the auxiliary basis set for dynamical electron correlation treatment."); + orcaAuxCBasisSet.setDefaultValue(""); + settings.push_back(ExternalQC::SettingsNames::orcaAuxCBasisSet, std::move(orcaAuxCBasisSet)); +} + +inline void OrcaCalculatorSettings::addOrcaCabsBasisSet(UniversalSettings::DescriptorCollection& settings) { + Utils::UniversalSettings::StringDescriptor orcaCabsBasisSet( + "Sets the complementary auxiliary basis set for F12 methods."); + orcaCabsBasisSet.setDefaultValue(""); + settings.push_back(ExternalQC::SettingsNames::orcaCabsBasisSet, std::move(orcaCabsBasisSet)); +} + } // namespace ExternalQC } // namespace Utils } // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.cpp b/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.cpp index deb3b35..453977d 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.cpp +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "OrcaHessianOutputParser.h" diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.h b/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.h index b3aa788..c69380a 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaHessianOutputParser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_ORCAHESSIANOUTPUTPARSER_H diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.cpp b/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.cpp index b622b48..eac5ffb 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.cpp +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "OrcaInputFileCreator.h" @@ -31,20 +31,36 @@ void OrcaInputFileCreator::createInputFile(const std::string& filename, const At void OrcaInputFileCreator::createInputFile(std::ostream& out, const AtomCollection& atoms, const Settings& settings, const PropertyList& requiredProperties) { - printCalculationType(out, settings, requiredProperties); + printCalculationType(out, atoms, settings, requiredProperties); printTitle(out); printStructure(out, atoms, settings); } -void OrcaInputFileCreator::printCalculationType(std::ostream& out, const Settings& settings, - const PropertyList& requiredProperties) { +void OrcaInputFileCreator::printCalculationType(std::ostream& out, const AtomCollection& atoms, + const Settings& settings, const PropertyList& requiredProperties) { const std::string basisSet = settings.getString(Utils::SettingsNames::basisSet); auto methodInput = Scine::Utils::CalculationRoutines::splitIntoMethodAndDispersion( settings.getString(Scine::Utils::SettingsNames::method)); out << "! " << methodInput.first << " " << methodInput.second << " " << basisSet << std::endl; if (boost::to_upper_copy(methodInput.first).find("DLPNO") != std::string::npos) { - out << "! " << basisSet << "/C" << std::endl; + auto auxCBasisSet = settings.getString(Scine::Utils::ExternalQC::SettingsNames::orcaAuxCBasisSet); + if (!auxCBasisSet.empty()) { + out << "! " << auxCBasisSet << "/C" << std::endl; + } + else { + out << "! " << basisSet << "/C" << std::endl; + } + } + + if (boost::to_upper_copy(methodInput.first).find("F12") != std::string::npos) { + auto cabsBasisSet = settings.getString(Scine::Utils::ExternalQC::SettingsNames::orcaCabsBasisSet); + if (!cabsBasisSet.empty()) { + out << "! " << cabsBasisSet << std::endl; + } + else { + out << "! " << basisSet << "-CABS" << std::endl; + } } auto spinMode = SpinModeInterpreter::getSpinModeFromString(settings.getString(Utils::SettingsNames::spinMode)); @@ -69,7 +85,9 @@ void OrcaInputFileCreator::printCalculationType(std::ostream& out, const Setting out << "! CPCM(" << solvent << ")" << std::endl; } if (requiredProperties.containsSubSet(Property::Gradients)) { - out << "! EnGrad TightSCF" << std::endl; + std::string gradType = + (settings.getString(SettingsNames::gradientCalculationType) == "analytical") ? "EnGrad TightSCF" : "NumGrad"; + out << "! " << gradType << std::endl; } if (requiredProperties.containsSubSet(Property::Hessian)) { std::string freqType = (settings.getString(SettingsNames::hessianCalculationType) == "analytical") ? "AnFreq" : "NumFreq"; @@ -112,7 +130,7 @@ void OrcaInputFileCreator::printCalculationType(std::ostream& out, const Setting } // Scf convergence and Scf max iterations out << "%SCF\nTolE " << settings.getDouble(Utils::SettingsNames::selfConsistenceCriterion) << std::endl - << "MaxIter " << settings.getInt(Scine::Utils::SettingsNames::maxScfIterations) << std::endl; + << "MaxIter " << settings.getInt(Scine::Utils::SettingsNames::maxScfIterations); if (settings.getBool(Utils::ExternalQC::SettingsNames::performBrokenSymmetryCalculation)) { // First check if the int numUnpairedElec = settings.getInt(Utils::SettingsNames::spinMultiplicity) - 1; @@ -152,8 +170,19 @@ void OrcaInputFileCreator::printCalculationType(std::ostream& out, const Setting double ms = (settings.getInt(Scine::Utils::SettingsNames::spinMultiplicity) - 1.0) / 2.0; out << "FinalMs " << std::fixed << std::setprecision(1) << ms; } - out << "\nend" << std::endl; + if (settings.getBool(Utils::ExternalQC::SettingsNames::calculateMoessbauerParameter)) { + if (Moessbauer::moessbauerNeededAndPossible(atoms, settings)) { + // These settings correspond to the defaults recommended by the ORCA manual + out << "%basis NewGTO 26 \"CP(PPP)\" end\nend"; + out << std::endl; + } + else { + throw std::logic_error("You requested the calculation of 75-Fe Moessbauer parameters, but your structure does " + "not contain any Fe atoms!"); + } + } + // Write name of point charges file if it was set auto pointChargesFile = settings.getString(SettingsNames::pointChargesFile); if (!pointChargesFile.empty()) { @@ -178,6 +207,13 @@ void OrcaInputFileCreator::printStructure(std::ostream& out, const AtomCollectio MolecularTrajectoryIO::writeXYZLine(out, a.getElementType(), a.getPosition()); } out << "*" << std::endl; + // The EPR NMR block needs to be below the coordinate block for the "all Fe" command to be recognized. + if (Moessbauer::moessbauerNeededAndPossible(atoms, settings)) { + // These settings correspond to the defaults recommended by the ORCA manual + out << "%eprnmr nuclei = all Fe {rho, fgrad}"; + out << std::endl; + out << "end"; + } } } // namespace ExternalQC diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.h b/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.h index 30f7216..8a315b9 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaInputFileCreator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_ORCAINPUTFILECREATOR_H @@ -45,7 +45,8 @@ class OrcaInputFileCreator { const PropertyList& requiredProperties); private: - static void printCalculationType(std::ostream& out, const Settings& settings, const PropertyList& requiredProperties); + static void printCalculationType(std::ostream& out, const AtomCollection& atoms, const Settings& settings, + const PropertyList& requiredProperties); static void printTitle(std::ostream& out); static void printStructure(std::ostream& out, const AtomCollection& atoms, const Settings& settings); }; diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.cpp b/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.cpp index fa9b313..efa6f3d 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.cpp +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "OrcaMainOutputParser.h" @@ -10,9 +10,10 @@ #include #include #include -#include +#include #include #include + namespace Scine { namespace Utils { namespace ExternalQC { @@ -349,6 +350,71 @@ double OrcaMainOutputParser::getSymmetryNumber() const { return std::stod(matches[matches.size() - 1]); } +std::vector OrcaMainOutputParser::getMoessbauerAsymmetryParameter(int numIrons) const { + std::vector asymmetryParameter; + std::string regexString = R"(eta =+ +([-\.0-9]+))"; + std::regex r(regexString); + + bool found = false; + for (std::sregex_iterator iter(content_.begin(), content_.end(), r); iter != std::sregex_iterator(); iter++) { + found = true; + double eta = std::stod((*iter)[1]); + asymmetryParameter.push_back(eta); + } + if (!found) { + throw OutputFileParsingError("Moessbauer section with asymmetry parameters could not be found in ORCA output."); + } + if (int(asymmetryParameter.size()) != numIrons) { + throw OutputFileParsingError("Could not parse asymmetry parameters for all iron atoms in the structure!"); + } + return asymmetryParameter; +} + +std::vector OrcaMainOutputParser::getMoessbauerQuadrupoleSplittings(int numIrons) const { + // unit: mm/s + std::vector quadrupoleSplittings; + std::string regexString = R"(Delta-EQ=\([^)]*\) =+ +([-\.0-9]+) +MHz =+ +([-\.0-9]+) +mm/s)"; + std::regex r(regexString); + + bool found = false; + for (std::sregex_iterator iter(content_.begin(), content_.end(), r); iter != std::sregex_iterator(); iter++) { + found = true; + double deltaEQ = std::stod((*iter)[2]); + quadrupoleSplittings.push_back(deltaEQ); + } + if (!found) { + throw OutputFileParsingError( + "Moessbauer section with quadrupole splitting parameters could not be found in ORCA output."); + } + if (int(quadrupoleSplittings.size()) != numIrons) { + throw OutputFileParsingError( + "Could not parse quadrupole splitting parameters for all iron atoms in the structure!"); + } + return quadrupoleSplittings; +} + +std::vector OrcaMainOutputParser::getMoessbauerIronElectronDensities(int numIrons) const { + // unit: a.u.^-3 + std::vector moessbauerIronElectronDensities; + std::string regexString = R"(RHO\(0\)=+ +([-\.0-9]+) +a\.u\.\*\*-3+)"; + std::regex r(regexString); + + bool found = false; + for (std::sregex_iterator iter(content_.begin(), content_.end(), r); iter != std::sregex_iterator(); iter++) { + found = true; + double rho0 = std::stod((*iter)[1]); + moessbauerIronElectronDensities.push_back(rho0); + } + if (!found) { + throw OutputFileParsingError("Moessbauer section with iron electron densities could not be found in ORCA output."); + } + + if (int(moessbauerIronElectronDensities.size()) != numIrons) { + throw OutputFileParsingError("Could not parse RHO(0) for all iron atoms in the structure!"); + } + return moessbauerIronElectronDensities; +} + } // namespace ExternalQC } // namespace Utils } // namespace Scine diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.h b/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.h index fb9c723..dea755c 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaMainOutputParser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_ORCAMAINOUTPUTPARSER_H @@ -94,6 +94,23 @@ class OrcaMainOutputParser { * @return The molecular symmetry number. */ double getSymmetryNumber() const; + /** + * @brief Parses the 57Fe-Moessbauer asymmetry parameters for all iron atoms. The parameter (eta) is derived from the + * electric field gradient tensors V_xx, V_yy and V_zz as: eta = |(V_xx - V_yy) / V_zz|. + * @return The asymmetry parameters for each iron atom. + */ + std::vector getMoessbauerAsymmetryParameter(int numIrons) const; + /** + * @brief Parses the 57Fe-Moessbauer quadrupole splittings Delta_E_Q for all iron atoms. + * @return The 57Fe-Moessbauer quadrupole splitting parameter. + */ + std::vector getMoessbauerQuadrupoleSplittings(int numIrons) const; + /** + * @brief Parses the 57Fe-Moessbauer iron electron densities rho(0). This quantity is needed to calculate the isomer + * shift delta according to the formula delta = alpha(rho(0) - C) + beta. + * @return The 57Fe-Moessbauer iron electron densities rho(0). + */ + std::vector getMoessbauerIronElectronDensities(int numIrons) const; private: void extractContent(const std::string& filename); diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.cpp b/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.cpp index 24bdda2..40bfaa9 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.cpp +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.h b/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.h index 3c24510..c221737 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaPointChargesGradientsFileParser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Orca/OrcaState.h b/src/Utils/Utils/ExternalQC/Orca/OrcaState.h index a9df443..93edbb4 100644 --- a/src/Utils/Utils/ExternalQC/Orca/OrcaState.h +++ b/src/Utils/Utils/ExternalQC/Orca/OrcaState.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ORCASTATE_H diff --git a/src/Utils/Utils/ExternalQC/SettingsNames.h b/src/Utils/Utils/ExternalQC/SettingsNames.h index 7d89ebc..6d77846 100644 --- a/src/Utils/Utils/ExternalQC/SettingsNames.h +++ b/src/Utils/Utils/ExternalQC/SettingsNames.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_SETTINGSNAMES_H @@ -18,16 +18,20 @@ static constexpr const char* deleteTemporaryFiles = "delete_tmp_files"; static constexpr const char* steerOrbitals = "steer_orbitals"; static constexpr const char* pointChargesFile = "point_charges_file"; static constexpr const char* enforceScfCriterion = "enforce_scf_criterion"; +static constexpr const char* hessianCalculationType = "hessian_calculation_type"; // orca static constexpr const char* orcaFilenameBase = "orca_filename_base"; static constexpr const char* specialOption = "special_option"; static constexpr const char* performBrokenSymmetryCalculation = "perform_broken_symmetry_calculation"; static constexpr const char* initialSpinMultiplicity = "initial_spin_multiplicity"; static constexpr const char* spinFlipSites = "spin_flip_sites"; +static constexpr const char* calculateMoessbauerParameter = "calculate_moessbauer"; +static constexpr const char* orcaAuxCBasisSet = "auxc_basis_set"; +static constexpr const char* orcaCabsBasisSet = "cabs_basis_set"; +static constexpr const char* gradientCalculationType = "gradient_calculation_type"; // cp2k static constexpr const char* cp2kFilenameBase = "cp2k_filename_base"; static constexpr const char* moleculePeriodicBoundaries = "28.35, 28.35, 28.35, 90.0, 90.0, 90.0, XYZ"; -static constexpr const char* hessianCalculationType = "hessian_calculation_type"; static constexpr const char* relMultiGridCutoff = "relative_multi_grid_cutoff"; static constexpr const char* orbitalTransformation = "orbital_transformation"; static constexpr const char* outerScf = "outer_scf"; diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.cpp b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.cpp index 0663e6e..f4b1149 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleNumberStringConverter.h" diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.h b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.h index e9207bd..b48ebc5 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleNumberStringConverter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef ORBITALPERTURBATION_TURBOMOLENUMBERSTRINGCONVERTER_H @@ -43,4 +43,4 @@ class TurbomoleNumberStringConverter { } // namespace Utils } // namespace Scine -#endif // ORBITALPERTURBATION_TURBOMOLENUMBERSTRINGCONVERTER_H \ No newline at end of file +#endif // ORBITALPERTURBATION_TURBOMOLENUMBERSTRINGCONVERTER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.cpp b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.cpp index 409afd0..bdd3eda 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleOrbitalFileReader.h" diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.h b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.h index 966b5f0..925465c 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileReader.h @@ -2,7 +2,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef ORBITALPERTURBATION_TURBOMOLEORBITALFILEREADER_H @@ -47,4 +47,4 @@ class TurbomoleOrbitalFileReader { } // namespace Utils } // namespace Scine -#endif // ORBITALPERTURBATION_TURBOMOLEORBITALFILEREADER_H \ No newline at end of file +#endif // ORBITALPERTURBATION_TURBOMOLEORBITALFILEREADER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.cpp b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.cpp index c785211..4e32229 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleOrbitalFileWriter.h" diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.h b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.h index 648f63c..1b03db5 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalFileWriter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef ORBITALPERTURBATION_TURBOMOLEORBITALFILEWRITER_H @@ -44,4 +44,4 @@ class TurbomoleOrbitalFileWriter { } // namespace Utils } // namespace Scine -#endif // ORBITALPERTURBATION_TURBOMOLEORBITALFILEWRITER_H \ No newline at end of file +#endif // ORBITALPERTURBATION_TURBOMOLEORBITALFILEWRITER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.cpp b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.cpp index 6da8552..b552b40 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.h b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.h index 45e9c59..93d45c1 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalSteerer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef ORBITALPERTURBATION_TURBOMOLESTEERER_H @@ -51,4 +51,4 @@ class TurbomoleOrbitalSteerer { } // namespace Utils } // namespace Scine -#endif // ORBITALPERTURBATION_TURBOMOLESTEERER_H \ No newline at end of file +#endif // ORBITALPERTURBATION_TURBOMOLESTEERER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.cpp b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.cpp index 9a91057..8223033 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleOrbitalsMetaInformation.h" diff --git a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.h b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.h index 3e972ac..41303ad 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/OrbitalSteering/TurbomoleOrbitalsMetaInformation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef ORBITALPERTURBATION_TURBOMOLEORBITALSMETAINFORMATION_H @@ -42,4 +42,4 @@ class TurbomoleOrbitalsMetaInformation { } // namespace Utils } // namespace Scine -#endif // ORBITALPERTURBATION_TURBOMOLEORBITALSMETAINFORMATION_H \ No newline at end of file +#endif // ORBITALPERTURBATION_TURBOMOLEORBITALSMETAINFORMATION_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.cpp b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.cpp index 6fb07d6..a8f3139 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleCalculator.h" @@ -15,6 +15,7 @@ #include "Utils/ExternalQC/Turbomole/TurbomoleState.h" #include "Utils/IO/FilesystemHelpers.h" #include "Utils/IO/NativeFilenames.h" +#include "Utils/MSVCCompatibility.h" #include "Utils/Properties/Thermochemistry/ThermochemistryCalculator.h" #include "Utils/Scf/LcaoUtils/SpinMode.h" #include "Utils/Solvation/ImplicitSolvation.h" @@ -50,15 +51,16 @@ TurbomoleCalculator::TurbomoleCalculator() { applySettings(); } -TurbomoleCalculator::TurbomoleCalculator(const TurbomoleCalculator& rhs) { +TurbomoleCalculator::TurbomoleCalculator(const TurbomoleCalculator& rhs) : CloneInterface(rhs) { this->requiredProperties_ = rhs.requiredProperties_; auto valueCollection = dynamic_cast(rhs.settings()); this->settings_ = std::make_unique(Utils::Settings(valueCollection, rhs.settings().getDescriptorCollection())); this->setLog(rhs.getLog()); applySettings(); - this->setStructure(rhs.atoms_); - this->results() = rhs.results(); + atoms_ = rhs.atoms_; + calculationDirectory_ = NativeFilenames::createRandomDirectoryName(baseWorkingDirectory_); + results_ = rhs.results(); this->turbomoleBinaryDir_ = rhs.turbomoleBinaryDir_; this->turbomoleSmpBinaryDir_ = rhs.turbomoleSmpBinaryDir_; this->turbomoleScriptsDir_ = rhs.turbomoleScriptsDir_; @@ -69,7 +71,7 @@ void TurbomoleCalculator::initializeProgram() { const char* turboRootEnv = std::getenv("TURBODIR"); const char* paraArchEnv = std::getenv("PARA_ARCH"); if (paraArchEnv) { - unsetenv("PARA_ARCH"); + UnsetEnv_("PARA_ARCH"); } std::string archScript = NativeFilenames::combinePathSegments(turboRootEnv, "scripts", "sysname"); if (bfs::exists(archScript)) { @@ -96,8 +98,8 @@ void TurbomoleCalculator::initializeProgram() { std::stringstream temp_str; temp_str << numProcs; const std::string numProcsChar = temp_str.str(); - setenv("PARA_ARCH", "SMP", 1); - setenv("PARNODES", numProcsChar.c_str(), 1); + SetEnv_("PARA_ARCH", "SMP"); + SetEnv_("PARNODES", numProcsChar); } } @@ -221,7 +223,7 @@ const Results& TurbomoleCalculator::calculateImpl(std::string description) { helper.execute(executableName, true); TurbomoleMainOutputParser parser(files_); - parser.checkForErrors(); + parser.checkForErrors(getLog()); // steer the orbitals after an SCF calculation if required if (settings_->getBool(SettingsNames::steerOrbitals)) { diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.h b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.h index 28d949a..a599091 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_TURBOMOLECALCULATOR_H @@ -126,6 +126,13 @@ class TurbomoleCalculator final : public CloneInterface #include #include @@ -67,12 +68,12 @@ void TurbomoleHelper::execute(std::string binaryName, bool outputToFile, std::st void TurbomoleHelper::execute(std::string binaryName, std::string stdInFile) { auto workingDir = bp::start_dir(calculationDirectory_); - bp::ipstream stderr; + bp::ipstream _stderr; std::string binary = NativeFilenames::combinePathSegments(turbomoleExecutableBase_, binaryName); - bp::child c(binary, bp::std_in bp::null, bp::std_err > stderr, workingDir); + bp::child c(binary, bp::std_in bp::null, bp::std_err > _stderr, workingDir); c.wait(); // Wait for the process to exit - bool success = jobWasSuccessful(stderr); + bool success = jobWasSuccessful(_stderr); if (!success) throw std::runtime_error(binaryName + " session in Turbomole failed."); } diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleHelper.h b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleHelper.h index dd434fb..414c354 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleHelper.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleHelper.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -65,6 +65,7 @@ class TurbomoleHelper { {"camb3lyp", "cam-b3lyp"}, {"bvwn", "b-vwn"}, {"bp", "b-p"}, + {"bp86", "b-p"}, {"bhlyp", "bh-lyp"}, {"m06l", "m06-l"}, {"b97d", "b97-d"}, @@ -76,4 +77,4 @@ class TurbomoleHelper { } // namespace Utils } // namespace Scine -#endif // TURBOMOLEHELPER_H \ No newline at end of file +#endif // TURBOMOLEHELPER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.cpp b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.cpp index a7f1ca0..444a6e0 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleInputFileCreator.h" @@ -208,7 +208,7 @@ void TurbomoleInputFileCreator::checkAndUpdateControlFile(const Settings& settin out << "$scfdamp start=" << std::fixed << std::setprecision(3) << dampingValue << " step=0.05 min=0.10\n"; } else if ((line.find("scforbitalshift") != std::string::npos)) { - out << "$scforbitalshift closedshell=" << scfOrbitalShift << "\n"; + out << "$scforbitalshift automatic=" << scfOrbitalShift << "\n"; } else if ((line.find("$drvopt") != std::string::npos) && (!settings.getString(SettingsNames::pointChargesFile).empty())) out << "$drvopt\n point charges\n"; @@ -225,14 +225,10 @@ void TurbomoleInputFileCreator::checkAndUpdateControlFile(const Settings& settin pc.open(pointChargesFile); std::string line; while (std::getline(pc, line)) { - std::vector lineSplitted; - line.erase(line.begin(), std::find_if(line.begin(), line.end(), [&](int ch) { return std::isspace(ch) == 0; })); - line.erase(std::find_if(line.rbegin(), line.rend(), [&](int ch) { return std::isspace(ch) == 0; }).base(), - line.end()); // Split the string - boost::split(lineSplitted, line, boost::is_any_of(" "), boost::token_compress_on); - if (!(lineSplitted.size() == 4)) { - throw std::runtime_error("Point charges file " + pointChargesFile + "has incorrect format! "); + std::vector lineSplitted = splitOnSpaceWithoutResultingSpace(line); + if (lineSplitted.size() != 4) { + throw std::runtime_error("Point charges file " + pointChargesFile + "has incorrect format!\nin line '" + line + "'"); } try { double x = std::stod(lineSplitted[0]); @@ -324,7 +320,7 @@ void TurbomoleInputFileCreator::addSolvation(const Settings& settings) { // run cosmoprep auto directory = bp::start_dir(calculationDirectory_); - bp::ipstream stdout, stderr; + // bp::ipstream stdout, stderr; std::string outputFile = NativeFilenames::combinePathSegments(calculationDirectory_, "COSMO.out"); std::string executable = NativeFilenames::combinePathSegments(turbomoleExecutableBase_, "cosmoprep"); TurbomoleHelper helper(calculationDirectory_, turbomoleExecutableBase_); diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.h b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.h index 52d9729..7e0f69b 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleInputFileCreator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_TURBOMOLEINPUTFILECREATOR_H @@ -92,7 +92,8 @@ class TurbomoleInputFileCreator { {"thf", std::make_pair(7.58, 3.18)}, {"toluene", std::make_pair(2.38, 3.48)}, {"water", std::make_pair(78.39, 1.93)}, - {"isopropanol", std::make_pair(19.9, 3.12)}}; + {"isopropanol", std::make_pair(19.9, 3.12)}, + {"ch2cl2", std::make_pair(8.9, 2.94)}}; const std::vector availableDispersionParams_ = {"D3", "D3BJ", "D4"}; diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.cpp b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.cpp index de5e65c..c59566c 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.cpp +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.cpp @@ -1,19 +1,20 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "TurbomoleMainOutputParser.h" +#include "Utils/MSVCCompatibility.h" #include #include #include +#include #include #include #include #include #include -#include #include #include @@ -57,19 +58,28 @@ int TurbomoleMainOutputParser::getNumberOfNonZeroPointCharges() const { int numPointCharges = 0; while (std::getline(pc, line)) { - std::vector lineSplitted; - boost::split(lineSplitted, line, boost::is_any_of(" "), boost::token_compress_on); + std::vector lineSplitted = splitOnSpaceWithoutResultingSpace(line); + if (lineSplitted.size() != 4) { + std::string error = "Point charges file " + files_.pointChargesFile + + " has an incorrect format due to the line:\n" + line + "\nwhich we split into the vector\n["; + for (const auto& v : lineSplitted) { + error += v + ", "; + } + error += "]\n"; + throw std::runtime_error(error); + } try { std::stod(lineSplitted[0]); std::stod(lineSplitted[1]); std::stod(lineSplitted[2]); double charge = std::stod(lineSplitted[3]); - if (charge != 0.0) { + if (std::fabs(charge) > 1e-6) { numPointCharges++; } } catch (std::exception& e) { - throw std::runtime_error("Point charges file " + files_.pointChargesFile + " has incorrect format!"); + throw std::runtime_error("Point charges file " + files_.pointChargesFile + " has an incorrect format!:\n" + + e.what() + "\noccured due to the line:\n" + line); } } pc.close(); @@ -216,8 +226,13 @@ Utils::BondOrderCollection TurbomoleMainOutputParser::getBondOrders() const { return bondOrders; } -void TurbomoleMainOutputParser::checkForErrors() const { - std::regex regex("(convergence criteria cannot be satisfied)"); +void TurbomoleMainOutputParser::checkForErrors(Core::Log& log) const { + const std::regex cosmoWarning(R"(WARNING: COSMO detected\s+(\d+)\s?disjunct cavities)"); + std::smatch cosmoMatch; + if (std::regex_search(content_, cosmoMatch, cosmoWarning)) { + log.warning << "Multiple (" << cosmoMatch[1] << ") COSMO cavities were constructed " << Core::Log::nl; + } + const std::regex regex("(convergence criteria cannot be satisfied)"); std::smatch match; if (std::regex_search(content_, match, regex)) { throw ScfNotConvergedError("SCF in Turbomole calculation did not converge."); diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.h b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.h index e840d33..bfc6e57 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.h @@ -1,12 +1,13 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EXTERNALQC_TURBOMOLEMAINOUTPUTPARSER_H #define UTILS_EXTERNALQC_TURBOMOLEMAINOUTPUTPARSER_H +#include #include #include #include @@ -32,7 +33,7 @@ class TurbomoleMainOutputParser { * @brief Parse the Turbomole output for errors, it is expected to do nothing if no error is present * @throws OutputFileParsingError if error is present */ - void checkForErrors() const; + void checkForErrors(Core::Log& log) const; /** * @brief Parse the energy from the Turbomole output. * @return The energy as a double. @@ -92,4 +93,4 @@ class TurbomoleMainOutputParser { } // namespace Utils } // namespace Scine -#endif // UTILS_EXTERNALQC_TURBOMOLEMAINOUTPUTPARSER_H \ No newline at end of file +#endif // UTILS_EXTERNALQC_TURBOMOLEMAINOUTPUTPARSER_H diff --git a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleState.h b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleState.h index 3ca5970..ef151e9 100644 --- a/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleState.h +++ b/src/Utils/Utils/ExternalQC/Turbomole/TurbomoleState.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_TURBOMOLESTATE_H diff --git a/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.cpp b/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.cpp index ac55415..e5149d0 100644 --- a/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.cpp +++ b/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.h b/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.h index 2628007..d8f8031 100644 --- a/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.h +++ b/src/Utils/Utils/GeometricDerivatives/AdiabaticModeLocalizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/HessianUtilities.cpp b/src/Utils/Utils/GeometricDerivatives/HessianUtilities.cpp index 556959d..2912568 100644 --- a/src/Utils/Utils/GeometricDerivatives/HessianUtilities.cpp +++ b/src/Utils/Utils/GeometricDerivatives/HessianUtilities.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/HessianUtilities.h b/src/Utils/Utils/GeometricDerivatives/HessianUtilities.h index 43bb7fc..52a6458 100644 --- a/src/Utils/Utils/GeometricDerivatives/HessianUtilities.h +++ b/src/Utils/Utils/GeometricDerivatives/HessianUtilities.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/NormalMode.cpp b/src/Utils/Utils/GeometricDerivatives/NormalMode.cpp index c7a2b40..2f7fa4b 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalMode.cpp +++ b/src/Utils/Utils/GeometricDerivatives/NormalMode.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/NormalMode.h b/src/Utils/Utils/GeometricDerivatives/NormalMode.h index e2afb4c..f2fd9e1 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalMode.h +++ b/src/Utils/Utils/GeometricDerivatives/NormalMode.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_NORMALMODE_H diff --git a/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.cpp b/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.cpp index c34e523..590dafe 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.cpp +++ b/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -10,6 +10,7 @@ #include "Utils/GeometricDerivatives/HessianUtilities.h" #include "Utils/GeometricDerivatives/NormalMode.h" #include "Utils/GeometricDerivatives/NormalModesContainer.h" +#include "Utils/Geometry/Utilities/Transformations.h" #include #include @@ -18,13 +19,13 @@ namespace Utils { namespace NormalModeAnalysis { inline NormalModesContainer calculate(HessianUtilities& diagonalizer, int nAtoms, bool normalize) { - Eigen::VectorXd eigenvalues = diagonalizer.getInternalEigenvalues(); - Eigen::MatrixXd cartesianDisplacements = diagonalizer.getBackTransformedInternalEigenvectors(normalize); + const Eigen::VectorXd eigenvalues = diagonalizer.getInternalEigenvalues(); + const Eigen::MatrixXd cartesianDisplacements = diagonalizer.getBackTransformedInternalEigenvectors(normalize); NormalModesContainer modesContainer; DisplacementCollection dc(nAtoms, 3); for (int i = 0; i < cartesianDisplacements.cols(); ++i) { - for (int j = 0; j < nAtoms; ++j) { + for (long j = 0; j < nAtoms; ++j) { dc.row(j) = cartesianDisplacements.col(i).segment(3 * j, 3); } @@ -35,10 +36,42 @@ inline NormalModesContainer calculate(HessianUtilities& diagonalizer, int nAtoms return modesContainer; } +inline NormalModesContainer calculateFromPartial(HessianUtilities& diagonalizer, const std::vector& partialIndices, + int nSuperAtoms, int nPartialAtoms, int expectedModes, bool normalize) { + if (nPartialAtoms > nSuperAtoms) { + throw std::runtime_error("Number of partial atoms must be smaller or equal to the number of super atoms."); + } + const Eigen::VectorXd eigenvalues = diagonalizer.getInternalEigenvalues(); + const Eigen::MatrixXd cartesianDisplacements = diagonalizer.getBackTransformedInternalEigenvectors(normalize); + + NormalModesContainer modesContainer; + for (int i = 0; i < cartesianDisplacements.cols(); ++i) { + DisplacementCollection dc = DisplacementCollection::Zero(nSuperAtoms, 3); + for (long j = 0; j < nPartialAtoms; ++j) { + // fill displacement values only for atoms part of the partial Hessian, otherwise keep zeros + dc.row(partialIndices[j]) = cartesianDisplacements.col(i).segment(3 * j, 3); + } + + const double freq = getWaveNumber(eigenvalues[i]); + NormalMode m(freq, dc); + modesContainer.add(std::move(m)); + } + // add zero modes for atoms not part of the partial Hessian + for (long i = cartesianDisplacements.cols(); i < expectedModes; ++i) { + NormalMode m(0.0, DisplacementCollection::Zero(nSuperAtoms, 3)); + modesContainer.add(std::move(m)); + } + return modesContainer; +} + NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const AtomCollection& atoms) { return calculateNormalModes(hessian, atoms.getElements(), atoms.getPositions(), true); } +NormalModesContainer calculateNormalModes(const PartialHessian& hessian, const AtomCollection& atoms) { + return calculateNormalModes(hessian, atoms.getElements(), atoms.getPositions(), true); +} + NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, const PositionCollection& positions, bool normalize) { int nAtoms = elements.size(); @@ -48,9 +81,23 @@ NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const El return calculate(diagonalizer, nAtoms, normalize); } +NormalModesContainer calculateNormalModes(const PartialHessian& hessian, const ElementTypeCollection& elements, + const PositionCollection& positions, bool normalize) { + const int nSuperAtoms = elements.size(); + const int nPartialAtoms = hessian.getNumberOfAtoms(); + const auto& partialAtoms = hessian.getPartialAtoms(elements, positions); + + // determine number of modes of super system + auto rotoTranslation = Geometry::Transformations::calculateTranslationAndRotationModes(positions, elements); + int nSuperModes = static_cast(rotoTranslation.rows()); + + HessianUtilities diagonalizer(hessian.getMatrix(), partialAtoms.getElements(), partialAtoms.getPositions(), true); + return calculateFromPartial(diagonalizer, hessian.getIndices(), nSuperAtoms, nPartialAtoms, nSuperModes, normalize); +} + NormalModesContainer calculateOrthogonalNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, const PositionCollection& positions, const GradientCollection& gradient) { - assert(gradient.size() == hessian.rows() && "Gradient dimension and hessian dimension do not match! (must be 3*N)"); + assert(gradient.size() == hessian.rows() && "Gradient dimension and Hessian dimension do not match! (must be 3*N)"); int nAtoms = elements.size(); HessianUtilities diagonalizer(hessian, elements, positions, gradient, true); @@ -58,6 +105,23 @@ NormalModesContainer calculateOrthogonalNormalModes(const HessianMatrix& hessian return calculate(diagonalizer, nAtoms, true); } +NormalModesContainer calculateOrthogonalNormalModes(const PartialHessian& hessian, const ElementTypeCollection& elements, + const PositionCollection& positions, const GradientCollection& gradient) { + assert(gradient.size() == hessian.getMatrix().rows() && + "Gradient dimension and Hessian dimension do not match! (must be 3*N)"); + const int nSuperAtoms = elements.size(); + const int nPartialAtoms = hessian.getNumberOfAtoms(); + const auto& partialAtoms = hessian.getPartialAtoms(elements, positions); + + // determine number of modes of super system + auto rotoTranslation = Geometry::Transformations::calculateTranslationAndRotationModes(positions, elements); + int nSuperModes = static_cast(rotoTranslation.rows()); + + HessianUtilities diagonalizer(hessian.getMatrix(), partialAtoms.getElements(), partialAtoms.getPositions(), gradient, true); + + return calculateFromPartial(diagonalizer, hessian.getIndices(), nSuperAtoms, nPartialAtoms, nSuperModes, true); +} + double getWaveNumber(double value) { double f1 = Constants::invCentimeter_per_hartree * sqrt(Constants::u_per_electronRestMass); // for conversion to cm^-1 double f2 = value < 0 ? -1 : 1; // for imaginary frequencies, will be shown as negative frequencies diff --git a/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.h b/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.h index 12ec3e0..b296705 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.h +++ b/src/Utils/Utils/GeometricDerivatives/NormalModeAnalysis.h @@ -1,13 +1,14 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_NORMALMODEANALYSIS_H #define UTILS_NORMALMODEANALYSIS_H +#include #include #include @@ -26,6 +27,16 @@ namespace NormalModeAnalysis { */ NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const AtomCollection& atoms); +/** + * @brief Calculate the normal modes container of structure with given partial Hessian + * + * @param hessian The partial Hessian (non-mass weighted, in cartesian coordinates). + * @param atoms The AtomCollection of the super structure. + * @return The normal modes obtained from the mass weighted Hessian back-scaled to Cartesian coordinates summarized in a + * container with non-partial Hessian atoms being padded with zeros. + */ +NormalModesContainer calculateNormalModes(const PartialHessian& hessian, const AtomCollection& atoms); + /** * @brief Calculate the normal modes container of structure with given hessian * @@ -40,6 +51,20 @@ NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const At NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, const PositionCollection& positions, bool normalize = true); +/** + * @brief Calculate the normal modes container of structure with given partial Hessian + * + * @param hessian The partial hessian (non-mass weighted, in cartesian coordinates). + * @param elements The elements of the underlying super structure. + * @param positions The atom positions of the underlying super structure. + * @param normalize If true (default value), returns the normalized MW normal modes. + * Returns the MW normal modes otherwise, with the norm given by the reduced mass. + * @return The normal modes obtained from the mass weighted Hessian back-scaled to Cartesian coordinates summarized in a + * container with non-partial Hessian atoms being padded with zeros. + */ +NormalModesContainer calculateNormalModes(const PartialHessian& hessian, const ElementTypeCollection& elements, + const PositionCollection& positions, bool normalize = true); + /** * @brief Calculate the unnormalized normal modes of a structure with a given Hessian. * @@ -52,6 +77,18 @@ NormalModesContainer calculateNormalModes(const HessianMatrix& hessian, const El NormalModesContainer calculateUnnormalizedNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, const PositionCollection& positions); +/** + * @brief Calculate the unnormalized normal modes of a structure with a given partial Hessian. + * + * @param hessian The partial Hessian (non-mass weighted, in Cartesian coordinates). + * @param elements The elements of the underlying super structure. + * @param positions The atom positions of the underlying super structure. + * @return The normal modes obtained from the mass-weighted Hessian back-scaled to Cartesian coordinates summarized in a + * container with non-partial Hessian atoms being padded with zeros. + */ +NormalModesContainer calculateUnnormalizedNormalModes(const PartialHessian& hessian, const ElementTypeCollection& elements, + const PositionCollection& positions); + /** * @brief Calculate the normal modes container of structure with given hessian s.t. * it is orthogonal to a gradient. @@ -64,6 +101,20 @@ NormalModesContainer calculateUnnormalizedNormalModes(const HessianMatrix& hessi */ NormalModesContainer calculateOrthogonalNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, const PositionCollection& positions, const GradientCollection& gradient); + +/** + * @brief Calculate the normal modes container of structure with given partial Hessian s.t. + * it is orthogonal to a partial gradient. + * + * @param hessian The partial Hessian (non-mass weighted, in cartesian coordinates). + * @param elements The elements of the underlying super structure. + * @param positions The atom positions of the underlying super structure. + * @param gradient The partial gradient to which the Hessian must be orthogonal to. + * @return The mass weighted normalmodes summerized in a container with non-partial Hessian atoms being padded with + * zeros. + */ +NormalModesContainer calculateOrthogonalNormalModes(const HessianMatrix& hessian, const ElementTypeCollection& elements, + const PositionCollection& positions, const GradientCollection& gradient); /** * @brief Convert internal eigenvalues of hessian to wave number in [cm^-1] * diff --git a/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.cpp b/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.cpp index 5a537f2..b9b25e7 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.cpp +++ b/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.cpp @@ -1,10 +1,11 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/GeometricDerivatives/NormalModesContainer.h" +#include "Utils/MSVCCompatibility.h" #include namespace Scine { diff --git a/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.h b/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.h index e10b29b..e1a987c 100644 --- a/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.h +++ b/src/Utils/Utils/GeometricDerivatives/NormalModesContainer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.cpp b/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.cpp index 8a3e321..9566226 100644 --- a/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.cpp +++ b/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.cpp @@ -1,7 +1,7 @@ /** * @file NumericalHessianCalculator.cpp * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -89,15 +89,14 @@ double NumericalHessianCalculator::hessianElementSameFromEnergy(int i, const Pos double NumericalHessianCalculator::hessianElementDifferentFromEnergy(int i, int j, const PositionCollection& referencePositions, double delta) { auto modifiedPositions = referencePositions; - auto D = delta / 2; auto atomI = i / 3; auto compI = i % 3; auto atomJ = j / 3; auto compJ = j % 3; - modifiedPositions.row(atomI)[compI] = referencePositions.row(atomI)(compI) + D; - modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) + D; + modifiedPositions.row(atomI)[compI] = referencePositions.row(atomI)(compI) + delta; + modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) + delta; calculator_.modifyPositions(modifiedPositions); auto r = calculator_.calculate(""); if (!r.get()) { @@ -105,8 +104,8 @@ double NumericalHessianCalculator::hessianElementDifferentFromEnergy(int i, int } auto Epp = r.get(); - modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - D; - modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) + D; + modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - delta; + modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) + delta; calculator_.modifyPositions(modifiedPositions); r = calculator_.calculate(""); if (!r.get()) { @@ -114,8 +113,8 @@ double NumericalHessianCalculator::hessianElementDifferentFromEnergy(int i, int } auto Emp = r.get(); - modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) + D; - modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) - D; + modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) + delta; + modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) - delta; calculator_.modifyPositions(modifiedPositions); r = calculator_.calculate(""); if (!r.get()) { @@ -123,8 +122,8 @@ double NumericalHessianCalculator::hessianElementDifferentFromEnergy(int i, int } auto Epm = r.get(); - modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - D; - modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) - D; + modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - delta; + modifiedPositions.row(atomJ)(compJ) = referencePositions.row(atomJ)(compJ) - delta; calculator_.modifyPositions(modifiedPositions); r = calculator_.calculate(""); if (!r.get()) { @@ -132,7 +131,7 @@ double NumericalHessianCalculator::hessianElementDifferentFromEnergy(int i, int } auto Emm = r.get(); - return (Epp - Epm - Emp + Emm) / (delta * delta); + return (Epp - Epm - Emp + Emm) / (4 * delta * delta); } Results NumericalHessianCalculator::calculateFromGradientDifferences(double delta) { @@ -192,12 +191,11 @@ Eigen::VectorXd NumericalHessianCalculator::addGradientContribution(DipoleGradie std::shared_ptr state) const { calculator.loadState(std::move(state)); auto modifiedPositions = referencePositions; - auto D = delta / 2; auto atomI = i / 3; auto compI = i % 3; - modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) + D; + modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) + delta; calculator.modifyPositions(modifiedPositions); const auto& rPlus = calculator.calculate(""); if (!rPlus.get()) { @@ -208,7 +206,7 @@ Eigen::VectorXd NumericalHessianCalculator::addGradientContribution(DipoleGradie dipoleDiff.row(i) = rPlus.get(); } - modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - D; + modifiedPositions.row(atomI)(compI) = referencePositions.row(atomI)(compI) - delta; calculator.modifyPositions(std::move(modifiedPositions)); const auto& rMinus = calculator.calculate(""); gradDifference -= rMinus.get(); @@ -217,12 +215,12 @@ Eigen::VectorXd NumericalHessianCalculator::addGradientContribution(DipoleGradie } if (dipoleGradient_) { // minus delta dipoleDiff.row(i) -= rMinus.get(); - dipoleDiff.row(i) /= delta; + dipoleDiff.row(i) /= (2 * delta); } // Linearize the GradientCollection to be ready to be summed up in the hessian Eigen::RowVectorXd gradientDiff = Eigen::Map(gradDifference.data(), gradDifference.size()); - return gradientDiff / delta; + return gradientDiff / (2 * delta); } Results NumericalHessianCalculator::calculateFromGradientDifferences(double delta, const std::vector& atomsToUpdate) { diff --git a/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.h b/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.h index c1d2ade..d6032a2 100644 --- a/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.h +++ b/src/Utils/Utils/GeometricDerivatives/NumericalHessianCalculator.h @@ -1,7 +1,7 @@ /** * @file NumericalHessianCalculator.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -26,12 +26,12 @@ class Results; * This class calculates the Hessian and, optionally, the dipole gradient (semi-)numerically. * Useful if analytic second derivatives are not available. * - * calculateFromEnergyDifferences uses the following, where D = delta / 2: - * d^2E/dx^2 = 1 / delta^2 * (E(x-2D) - 2 * E(x) + E(x+2D)) - * d^2E/dxdy = 1 / delta^2 * (E(x+D,y+D) - E(x+D,y-D) - E(x-D,y+D) + E(x-D,y-D)) + * calculateFromEnergyDifferences uses the following, where delta is the step size: + * d^2E/dx^2 = 1 / delta^2 * (E(x-delta) - 2 * E(x) + E(x+delta)) + * d^2E/dxdy = 1 / 4*delta^2 * (E(x+delta,y+delta) - E(x+delta,y-delta) - E(x-delta,y+delta) + E(x-delta,y-delta)) * - * calculateFromGradientDifferences uses the following, where D = delta / 2: - * d^2E/dxdy = 1 / (2*delta) * (g_j(i+D,j) - g_j(i-D,j) + g_i(i,j+D) - g_i(i,j-D)) + * calculateFromGradientDifferences uses the following, where delta is the step size: + * d^2E/dxdy = 1 / (2*delta) * (g_j(i+delta,j) - g_j(i-delta,j)) * * The second formulation is more stable numerically and is used as default. * @@ -50,6 +50,7 @@ class NumericalHessianCalculator { * @return A Results class with an hessian matrix and, if needed, a dipole gradient. */ Results calculate(double delta = defaultDelta); + /** * @brief Calculates the hessian matrix and, if needed, the dipole gradient from a subset of atoms. * @param indices A vector containing the indices of the atom from which to calculate the Hessian and dipole Gradient. diff --git a/src/Utils/Utils/Geometry.h b/src/Utils/Utils/Geometry.h index d99349c..7587462 100644 --- a/src/Utils/Utils/Geometry.h +++ b/src/Utils/Utils/Geometry.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_H_ diff --git a/src/Utils/Utils/Geometry/Atom.h b/src/Utils/Utils/Geometry/Atom.h index 060ac08..21e5c31 100644 --- a/src/Utils/Utils/Geometry/Atom.h +++ b/src/Utils/Utils/Geometry/Atom.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ATOM_H_ diff --git a/src/Utils/Utils/Geometry/AtomCollection.cpp b/src/Utils/Utils/Geometry/AtomCollection.cpp index ba69bbf..f63c94f 100644 --- a/src/Utils/Utils/Geometry/AtomCollection.cpp +++ b/src/Utils/Utils/Geometry/AtomCollection.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/AtomCollection.h" @@ -9,13 +9,15 @@ namespace Scine { namespace Utils { -AtomCollection::AtomCollection(int N) : elements_(N), positions_(N, 3) { +AtomCollection::AtomCollection(int N) + : elements_(N), positions_(N, 3), residues_(N, ResidueInformation({"UNX", "A", 1})) { positions_.setZero(); } AtomCollection::AtomCollection(ElementTypeCollection elements, PositionCollection positions) : elements_(std::move(elements)), positions_(std::move(positions)) { assert(static_cast(elements_.size()) == positions_.rows()); + residues_ = ResidueCollection(elements_.size(), ResidueInformation({"UNX", "A", 1})); } void AtomCollection::setElements(ElementTypeCollection elements) { @@ -28,13 +30,20 @@ void AtomCollection::setPositions(PositionCollection positions) { positions_ = std::move(positions); } +void AtomCollection::setResidues(ResidueCollection residues) { + assert(static_cast(residues.size()) == size()); + residues_ = residues; +} + void AtomCollection::clear() { elements_.clear(); + residues_.clear(); positions_.resize(0, 3); } void AtomCollection::resize(int n) { elements_.resize(n); + residues_.resize(n, ResidueInformation({"UNX", "A", 1})); positions_.resize(n, 3); } @@ -50,6 +59,7 @@ void AtomCollection::push_back(const Atom& atom) { elements_.push_back(atom.getElementType()); positions_.conservativeResize(positions_.rows() + 1, 3); positions_.row(positions_.rows() - 1) = atom.getPosition(); + residues_.push_back(ResidueInformation({"UNX", "A", 1})); } bool AtomCollection::operator==(const AtomCollection& other) const { @@ -61,7 +71,7 @@ bool AtomCollection::operator!=(const AtomCollection& other) const { } bool AtomCollection::isApprox(const AtomCollection& other, double eps) const { - return (elements_ == other.elements_ && positions_.isApprox(other.positions_, eps)); + return (elements_ == other.elements_ && positions_.isApprox(other.positions_, eps) && residues_ == other.residues_); } const ElementTypeCollection& AtomCollection::getElements() const { @@ -72,6 +82,10 @@ const PositionCollection& AtomCollection::getPositions() const { return positions_; } +const ResidueCollection& AtomCollection::getResidues() const { + return residues_; +} + void AtomCollection::setElement(int i, ElementType e) { assert(0 <= i && i < size()); elements_[i] = e; @@ -82,6 +96,11 @@ void AtomCollection::setPosition(int i, const Position& p) { positions_.row(i) = p; } +void AtomCollection::setResidueInformation(int i, const ResidueInformation& r) { + assert(0 <= i && i < size()); + residues_[i] = r; +} + ElementType AtomCollection::getElement(int i) const { assert(0 <= i && i < size()); return elements_[i]; @@ -92,10 +111,23 @@ Position AtomCollection::getPosition(int i) const { return positions_.row(i); } +ResidueInformation AtomCollection::getResidueInformation(int i) const { + assert(0 <= i && i < size()); + return residues_[i]; +} + int AtomCollection::size() const { return elements_.size(); } +void AtomCollection::swapIndices(int i, int j) { + assert(0 <= i && i < size()); + assert(0 <= j && j < size()); + std::swap(elements_[i], elements_[j]); + positions_.row(i).swap(positions_.row(j)); + std::swap(residues_[i], residues_[j]); +} + AtomCollection AtomCollection::operator+(const AtomCollection& other) const { AtomCollection merge = *this; for (const auto& atom : other) { diff --git a/src/Utils/Utils/Geometry/AtomCollection.h b/src/Utils/Utils/Geometry/AtomCollection.h index 2ec745e..0f150f5 100644 --- a/src/Utils/Utils/Geometry/AtomCollection.h +++ b/src/Utils/Utils/Geometry/AtomCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ATOMCOLLECTION_H_ @@ -80,6 +80,15 @@ class AtomCollection { * @param positions The new positions. */ void setPositions(PositionCollection positions); + /** + * @brief Update all residue information + * + * The new data must have the correct size, + * this function does not resize the data objects. + * + * @param residues The new positions. + */ + void setResidues(ResidueCollection residues); /** * @brief Get the Elements object * @@ -92,6 +101,12 @@ class AtomCollection { * @return const PositionCollection& */ const PositionCollection& getPositions() const; + /** + * @brief Get the Residue object + * + * @return const ResidueCollection& + */ + const ResidueCollection& getResidues() const; /** * @brief Set the Element of one existing atom. * @@ -110,6 +125,15 @@ class AtomCollection { * @param p The new Position. */ void setPosition(int i, const Position& p); + /** + * @brief Set the Residue information of one existing atom. + * + * This function can not access/create new atoms that are not present yet. + * + * @param i The index of the atom. + * @param r The new ResidueInformation. + */ + void setResidueInformation(int i, const ResidueInformation& r); /** * @brief Get the Element of a single atom. * @param i The index of the atom. @@ -122,11 +146,23 @@ class AtomCollection { * @return Position The Position of atom i. */ Position getPosition(int i) const; + /** + * @brief Get the Residue Information of a a single atom. + * @param i The index of the atom. + * @return ResidueInformation The ResidueInformation of atom i. + */ + ResidueInformation getResidueInformation(int i) const; /** * @brief Getter for the collection size. * @return int Returns the number of atoms in the collection. */ int size() const; + /** + * @brief Swap to entries by indices + * @param i The first index. + * @param j The second index. + */ + void swapIndices(int i, int j); /** * @brief The start of the collection iterator. * @return iterator The iterator. @@ -199,6 +235,7 @@ class AtomCollection { private: ElementTypeCollection elements_; PositionCollection positions_; + ResidueCollection residues_; }; } /* namespace Utils */ diff --git a/src/Utils/Utils/Geometry/ElementData.cpp b/src/Utils/Utils/Geometry/ElementData.cpp index 4c38d7d..7220081 100644 --- a/src/Utils/Utils/Geometry/ElementData.cpp +++ b/src/Utils/Utils/Geometry/ElementData.cpp @@ -1,7 +1,7 @@ /** * @file ElementData.cpp * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/ElementData.h" diff --git a/src/Utils/Utils/Geometry/ElementData.h b/src/Utils/Utils/Geometry/ElementData.h index 2b04892..2eef8ae 100644 --- a/src/Utils/Utils/Geometry/ElementData.h +++ b/src/Utils/Utils/Geometry/ElementData.h @@ -1,7 +1,7 @@ /** * @file ElementData.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ELEMENTDATA_H_ diff --git a/src/Utils/Utils/Geometry/ElementInfo.cpp b/src/Utils/Utils/Geometry/ElementInfo.cpp index cf47a2c..b3eaa49 100644 --- a/src/Utils/Utils/Geometry/ElementInfo.cpp +++ b/src/Utils/Utils/Geometry/ElementInfo.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/ElementInfo.h" diff --git a/src/Utils/Utils/Geometry/ElementInfo.h b/src/Utils/Utils/Geometry/ElementInfo.h index 51bbb2c..9f1cabb 100644 --- a/src/Utils/Utils/Geometry/ElementInfo.h +++ b/src/Utils/Utils/Geometry/ElementInfo.h @@ -1,13 +1,14 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ELEMENTINFO_H #define UTILS_ELEMENTINFO_H #include "Utils/Geometry/ElementTypes.h" +#include "Utils/MSVCCompatibility.h" #include #include #include diff --git a/src/Utils/Utils/Geometry/ElementTypes.h b/src/Utils/Utils/Geometry/ElementTypes.h index 7560cb4..cbd57de 100644 --- a/src/Utils/Utils/Geometry/ElementTypes.h +++ b/src/Utils/Utils/Geometry/ElementTypes.h @@ -1,7 +1,7 @@ /** * @file ElementTypes.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ELEMENTTYPES_H_ diff --git a/src/Utils/Utils/Geometry/FormulaGenerator.cpp b/src/Utils/Utils/Geometry/FormulaGenerator.cpp index fb69b85..b30d0eb 100644 --- a/src/Utils/Utils/Geometry/FormulaGenerator.cpp +++ b/src/Utils/Utils/Geometry/FormulaGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/FormulaGenerator.h" diff --git a/src/Utils/Utils/Geometry/FormulaGenerator.h b/src/Utils/Utils/Geometry/FormulaGenerator.h index 059ad1c..1cb38c8 100644 --- a/src/Utils/Utils/Geometry/FormulaGenerator.h +++ b/src/Utils/Utils/Geometry/FormulaGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. * @brief This header file contains functions that convert structure data into chemical formulas. */ diff --git a/src/Utils/Utils/Geometry/GeometryUtilities.h b/src/Utils/Utils/Geometry/GeometryUtilities.h index 9676c15..b45924b 100644 --- a/src/Utils/Utils/Geometry/GeometryUtilities.h +++ b/src/Utils/Utils/Geometry/GeometryUtilities.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_UTILITIES_H_ diff --git a/src/Utils/Utils/Geometry/InternalCoordinates.cpp b/src/Utils/Utils/Geometry/InternalCoordinates.cpp index c894762..ef153a7 100644 --- a/src/Utils/Utils/Geometry/InternalCoordinates.cpp +++ b/src/Utils/Utils/Geometry/InternalCoordinates.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Geometry/InternalCoordinates.h b/src/Utils/Utils/Geometry/InternalCoordinates.h index 8190f41..52121f3 100644 --- a/src/Utils/Utils/Geometry/InternalCoordinates.h +++ b/src/Utils/Utils/Geometry/InternalCoordinates.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_INTERNALCOORDINATES_H_ diff --git a/src/Utils/Utils/Geometry/PeriodicSystem.cpp b/src/Utils/Utils/Geometry/PeriodicSystem.cpp index f3fcb32..4ca2bc2 100644 --- a/src/Utils/Utils/Geometry/PeriodicSystem.cpp +++ b/src/Utils/Utils/Geometry/PeriodicSystem.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "PeriodicSystem.h" diff --git a/src/Utils/Utils/Geometry/PeriodicSystem.h b/src/Utils/Utils/Geometry/PeriodicSystem.h index 12f309b..4215e44 100644 --- a/src/Utils/Utils/Geometry/PeriodicSystem.h +++ b/src/Utils/Utils/Geometry/PeriodicSystem.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_PERIODICSYSTEM_H_ diff --git a/src/Utils/Utils/Geometry/StructuralCompletion.cpp b/src/Utils/Utils/Geometry/StructuralCompletion.cpp index 600b587..6431b17 100644 --- a/src/Utils/Utils/Geometry/StructuralCompletion.cpp +++ b/src/Utils/Utils/Geometry/StructuralCompletion.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Geometry/StructuralCompletion.h" diff --git a/src/Utils/Utils/Geometry/StructuralCompletion.h b/src/Utils/Utils/Geometry/StructuralCompletion.h index 1e16ddd..4fcc433 100644 --- a/src/Utils/Utils/Geometry/StructuralCompletion.h +++ b/src/Utils/Utils/Geometry/StructuralCompletion.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_STRUCTURALCOMPLETION_H_ diff --git a/src/Utils/Utils/Geometry/Utilities/Distances.cpp b/src/Utils/Utils/Geometry/Utilities/Distances.cpp index 4d74ca1..0665e8a 100644 --- a/src/Utils/Utils/Geometry/Utilities/Distances.cpp +++ b/src/Utils/Utils/Geometry/Utilities/Distances.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Distances.h" diff --git a/src/Utils/Utils/Geometry/Utilities/Distances.h b/src/Utils/Utils/Geometry/Utilities/Distances.h index 07c9380..babae86 100644 --- a/src/Utils/Utils/Geometry/Utilities/Distances.h +++ b/src/Utils/Utils/Geometry/Utilities/Distances.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_DISTANCES_H_ diff --git a/src/Utils/Utils/Geometry/Utilities/Manipulations.cpp b/src/Utils/Utils/Geometry/Utilities/Manipulations.cpp index 5fad71c..69eaf01 100644 --- a/src/Utils/Utils/Geometry/Utilities/Manipulations.cpp +++ b/src/Utils/Utils/Geometry/Utilities/Manipulations.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Manipulations.h" diff --git a/src/Utils/Utils/Geometry/Utilities/Manipulations.h b/src/Utils/Utils/Geometry/Utilities/Manipulations.h index 22ae158..179dd4b 100644 --- a/src/Utils/Utils/Geometry/Utilities/Manipulations.h +++ b/src/Utils/Utils/Geometry/Utilities/Manipulations.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_MANIPULATIONS_H_ diff --git a/src/Utils/Utils/Geometry/Utilities/Properties.cpp b/src/Utils/Utils/Geometry/Utilities/Properties.cpp index 46e22a7..2417bf6 100644 --- a/src/Utils/Utils/Geometry/Utilities/Properties.cpp +++ b/src/Utils/Utils/Geometry/Utilities/Properties.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Properties.h" diff --git a/src/Utils/Utils/Geometry/Utilities/Properties.h b/src/Utils/Utils/Geometry/Utilities/Properties.h index 1ce85b1..17f734d 100644 --- a/src/Utils/Utils/Geometry/Utilities/Properties.h +++ b/src/Utils/Utils/Geometry/Utilities/Properties.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_PROPERTIES_H_ diff --git a/src/Utils/Utils/Geometry/Utilities/Transformations.cpp b/src/Utils/Utils/Geometry/Utilities/Transformations.cpp index 877aa03..65d1b9b 100644 --- a/src/Utils/Utils/Geometry/Utilities/Transformations.cpp +++ b/src/Utils/Utils/Geometry/Utilities/Transformations.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Transformations.h" diff --git a/src/Utils/Utils/Geometry/Utilities/Transformations.h b/src/Utils/Utils/Geometry/Utilities/Transformations.h index b51226b..fba7dc3 100644 --- a/src/Utils/Utils/Geometry/Utilities/Transformations.h +++ b/src/Utils/Utils/Geometry/Utilities/Transformations.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_GEOMETRY_TRANSFORMATIONS_H_ diff --git a/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.cpp b/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.cpp index 2bbd9c8..2eac2a6 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.cpp +++ b/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.h b/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.h index b672a8f..16897e0 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.h +++ b/src/Utils/Utils/GeometryOptimization/AfirConvergenceCheck.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/AfirOptimizer.h b/src/Utils/Utils/GeometryOptimization/AfirOptimizer.h index a1a629a..d487932 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/AfirOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.cpp b/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.cpp index a4be86b..3db71dd 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.cpp +++ b/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.h b/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.h index 48979f0..2b4c533 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.h +++ b/src/Utils/Utils/GeometryOptimization/AfirOptimizerBase.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/AfirOptimizerSettings.h b/src/Utils/Utils/GeometryOptimization/AfirOptimizerSettings.h index fe794cb..2457195 100644 --- a/src/Utils/Utils/GeometryOptimization/AfirOptimizerSettings.h +++ b/src/Utils/Utils/GeometryOptimization/AfirOptimizerSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/CoordinateSystem.h b/src/Utils/Utils/GeometryOptimization/CoordinateSystem.h index 2bd1cba..200ca02 100644 --- a/src/Utils/Utils/GeometryOptimization/CoordinateSystem.h +++ b/src/Utils/Utils/GeometryOptimization/CoordinateSystem.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/GeometryOptimization.h b/src/Utils/Utils/GeometryOptimization/GeometryOptimization.h index 2b2e060..6f9d3d6 100644 --- a/src/Utils/Utils/GeometryOptimization/GeometryOptimization.h +++ b/src/Utils/Utils/GeometryOptimization/GeometryOptimization.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/GeometryOptimizer.h b/src/Utils/Utils/GeometryOptimization/GeometryOptimizer.h index 1974eac..969c213 100644 --- a/src/Utils/Utils/GeometryOptimization/GeometryOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/GeometryOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -170,7 +170,7 @@ class GeometryOptimizer : public GeometryOptimizerBase { explicit GeometryOptimizer(Core::Calculator& calculator) : _calculator(calculator) { // WARNING: check for null reference if accessing calculator here, because ReaDuct can plug in a nullptr. /* set private members according to template */ - // Performs better with Cartesian coordinates with current internal coordinates + // Performs better with Cartesian coordinates than with current internal coordinates if (std::is_same::value) { this->coordinateSystem = CoordinateSystem::CartesianWithoutRotTrans; } @@ -200,7 +200,9 @@ class GeometryOptimizer : public GeometryOptimizerBase { else { _calculator.setStructure(atoms); } - _calculator.setRequiredProperties(_requiredProperties); + auto originalProperties = _calculator.getRequiredProperties(); + originalProperties.addProperties(_requiredProperties); + _calculator.setRequiredProperties(originalProperties); // Transformation into internal coordinates if (this->coordinateSystem == CoordinateSystem::Internal) { if (!_internalAvailable) { @@ -356,7 +358,18 @@ class GeometryOptimizer : public GeometryOptimizerBase { coordinates = Eigen::Map(parameters.data(), nAtoms, 3); } _calculator.modifyPositions(coordinates); - _calculator.setRequiredProperties(Utils::Property::Energy | Utils::Property::Gradients); + auto originalProperties = _calculator.getRequiredProperties(); + if (originalProperties.containsSubSet(Property::Hessian)) { + originalProperties.removeProperty(Property::Hessian); + } + if (originalProperties.containsSubSet(Property::PartialHessian)) { + originalProperties.removeProperty(Property::PartialHessian); + } + if (originalProperties.containsSubSet(Property::Thermochemistry)) { + originalProperties.removeProperty(Property::Thermochemistry); + } + originalProperties.addProperties(_requiredProperties); + _calculator.setRequiredProperties(originalProperties); _atoms.get().setPositions(coordinates); Results results = CalculationRoutines::calculateWithCatch(_calculator, *_log, "Aborting optimization due to failed calculation"); @@ -390,7 +403,10 @@ class GeometryOptimizer : public GeometryOptimizerBase { _calculator.modifyPositions(coordinates); _atoms.get().setPositions(coordinates); - _calculator.setRequiredProperties(Utils::Property::Energy | Utils::Property::Gradients | Utils::Property::Hessian); + auto originalProperties = _calculator.getRequiredProperties(); + originalProperties.addProperties(Utils::Property::Energy | Utils::Property::Gradients | Utils::Property::Hessian); + _calculator.setRequiredProperties(originalProperties); + Results results = CalculationRoutines::calculateWithCatch(_calculator, *_log, "Aborting optimization due to failed calculation"); value = results.get(); diff --git a/src/Utils/Utils/GeometryOptimization/IrcOptimizer.h b/src/Utils/Utils/GeometryOptimization/IrcOptimizer.h index 91314c2..74d0671 100644 --- a/src/Utils/Utils/GeometryOptimization/IrcOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/IrcOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizer.cpp b/src/Utils/Utils/GeometryOptimization/NtOptimizer.cpp index 3b8121a..6f1f18a 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizer.cpp +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizer.h b/src/Utils/Utils/GeometryOptimization/NtOptimizer.h index 659cdbc..71a67a5 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizer2.cpp b/src/Utils/Utils/GeometryOptimization/NtOptimizer2.cpp index dee7b1f..092c3d0 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizer2.cpp +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizer2.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizer2.h b/src/Utils/Utils/GeometryOptimization/NtOptimizer2.h index 2d3f856..b28e591 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizer2.h +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizer2.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizer2Settings.h b/src/Utils/Utils/GeometryOptimization/NtOptimizer2Settings.h index 3a6d355..1ead8c3 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizer2Settings.h +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizer2Settings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/NtOptimizerSettings.h b/src/Utils/Utils/GeometryOptimization/NtOptimizerSettings.h index 439178d..68a19e8 100644 --- a/src/Utils/Utils/GeometryOptimization/NtOptimizerSettings.h +++ b/src/Utils/Utils/GeometryOptimization/NtOptimizerSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/GeometryOptimization/QmmmGeometryOptimizer.h b/src/Utils/Utils/GeometryOptimization/QmmmGeometryOptimizer.h index f8e9606..f5c3351 100644 --- a/src/Utils/Utils/GeometryOptimization/QmmmGeometryOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/QmmmGeometryOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -9,7 +9,9 @@ #define UTILS_QMMMGEOMETRYOPTIMIZER_H #include "GeometryOptimizer.h" +#include "Utils/Optimizer/GradientBased/GradientBasedCheck.h" #include "Utils/UniversalSettings/OptimizationSettingsNames.h" +#include #include namespace Scine { @@ -61,6 +63,11 @@ class QmmmGeometryOptimizerSettings : public Settings { this->_fields.push_back(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, std::move(geooptCoordinateSystem)); + UniversalSettings::IntListDescriptor geooptFixedAtoms( + "List of atoms with Cartesian constraints applied to them during the optimization."); + geooptFixedAtoms.setDefaultValue({}); + this->_fields.push_back(SettingsNames::Optimizations::GeometryOptimizer::fixedAtoms, std::move(geooptFixedAtoms)); + UniversalSettings::IntDescriptor qmmmOptMaxMacroiterations("The maximum number of macrocycles allowed."); qmmmOptMaxMacroiterations.setDefaultValue(qmmmOptimizer.maxMacrocycles); this->_fields.push_back(QmmmGeometryOptimizer::qmmmOptMaxMacroiterationsKey, @@ -90,11 +97,21 @@ class QmmmGeometryOptimizerSettings : public Settings { this->_fields.push_back(QmmmGeometryOptimizer::qmmmOptBoundaryDistanceThresholdKey, std::move(qmmmOptBoundaryDistanceThreshold)); + UniversalSettings::BoolDescriptor qmmmOptConstrainOnlyDirectBoundary( + "Constrain only direct bond partners of the QM region in the MM region."); + qmmmOptConstrainOnlyDirectBoundary.setDefaultValue(qmmmOptimizer.constrainOnlyDirectBoundary); + this->_fields.push_back(QmmmGeometryOptimizer::qmmmOptConstrainOnlyDirectBoundaryKey, + std::move(qmmmOptConstrainOnlyDirectBoundary)); + UniversalSettings::BoolDescriptor qmmmOptEnvOptAtStart( "Perform the MM-only optimization of the environment at the very beginning."); qmmmOptEnvOptAtStart.setDefaultValue(qmmmOptimizer.envOptAtStart); this->_fields.push_back(QmmmGeometryOptimizer::qmmmOptEnvOptAtStartKey, std::move(qmmmOptEnvOptAtStart)); + UniversalSettings::BoolDescriptor qmmmOptimizeOnlyMM("Perform the MM-only optimization of the environment."); + qmmmOptimizeOnlyMM.setDefaultValue(qmmmOptimizer.optimizeOnlyMM); + this->_fields.push_back(QmmmGeometryOptimizer::qmmmOptimizeOnlyMMKey, std::move(qmmmOptimizeOnlyMM)); + this->resetToDefaults(); } }; @@ -125,14 +142,16 @@ class QmmmGeometryOptimizerSettings : public Settings { * may not yet be supported or may need additional specialization. */ template -class QmmmGeometryOptimizer { +class QmmmGeometryOptimizer : public GeometryOptimizerBase { public: static constexpr const char* qmmmOptMaxMacroiterationsKey = "qmmm_opt_max_macroiterations"; static constexpr const char* qmmmOptMaxFullMicroiterationsKey = "qmmm_opt_max_full_microiterations"; static constexpr const char* qmmmOptMaxEnvMicroiterationsKey = "qmmm_opt_max_env_microiterations"; static constexpr const char* qmmmOptBoundaryDistanceThresholdKey = "qmmm_opt_boundary_distance_thresh"; + static constexpr const char* qmmmOptConstrainOnlyDirectBoundaryKey = "qmmm_opt_constrain_only_direct_boundary"; static constexpr const char* qmmmOptEnvOptSwitchOffKey = "qmmm_opt_env_switch_off"; static constexpr const char* qmmmOptEnvOptAtStartKey = "qmmm_opt_env_start"; + static constexpr const char* qmmmOptimizeOnlyMMKey = "optimize_mm_only"; /** * @brief Constructor. * @param calculator The calculator to be used for the single point/gradient calculations. @@ -143,8 +162,8 @@ class QmmmGeometryOptimizer { throw std::runtime_error( "The calculator chosen for the QM/MM geometry optimization does not support the QM/MM method."); } - auto silentLog = Core::Log::silent(); - calculator_.setLog(silentLog); + auto log = Core::Log(); + calculator_.setLog(log); fullOptimizer = std::make_unique>(calculator_); mmOptimizer = std::make_unique>(calculator_); }; @@ -156,12 +175,21 @@ class QmmmGeometryOptimizer { * @param log The logger. * @return int The final number of full optimization cycles (for the full system) carried out. */ - int optimize(AtomCollection& atoms, Core::Log& log) { + int optimize(AtomCollection& atoms, Core::Log& log) override { + auto calcStructure = calculator_.getStructure(); + if (calcStructure && calcStructure->getElements() == atoms.getElements()) { + calculator_.modifyPositions(atoms.getPositions()); + } + else { + calculator_.setStructure(atoms); + } // Set settings for full optimizer Settings s1 = fullOptimizer->getSettings(); s1.modifyString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, CoordinateSystemInterpreter::getStringFromCoordinateSystem(this->coordinateSystem)); s1.modifyInt(SettingsNames::Optimizations::Convergence::maxIter, this->maxFullOptMicrocycles); + s1.modifyIntList(SettingsNames::Optimizations::GeometryOptimizer::fixedAtoms, this->fixedAtoms); + fullOptimizer->setSettings(s1); // Set settings for MM optimizer @@ -170,6 +198,7 @@ class QmmmGeometryOptimizer { s2.modifyString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, CoordinateSystemInterpreter::getStringFromCoordinateSystem(CoordinateSystem::Cartesian)); s2.modifyInt(SettingsNames::Optimizations::Convergence::maxIter, this->maxEnvOptMicrocycles); + s2.modifyInt(SettingsNames::Optimizations::Convergence::requirement, 2); mmOptimizer->setSettings(s2); // Add atoms close to boundary to constrained atoms for optimization of the environment @@ -182,17 +211,51 @@ class QmmmGeometryOptimizer { while (!converged) { cycles++; - + calculator_.modifyPositions(atoms.getPositions()); // MM-only opt of the environment if (cycles <= envOptSwitchOff) { if (envOptAtStart || cycles != 1) { - calculator_.settings().modifyBool("ignore_qm", true); - auto envMicrocycles = mmOptimizer->optimize(atoms, log); - log.output << "Number of (MM-only) microcycles: " << envMicrocycles << Core::Log::endl; - calculator_.settings().modifyBool("ignore_qm", false); + calculator_.settings().modifyBool(Utils::SettingsNames::ignoreQmOption, true); + if (this->optimizeOnlyMM) { + // switch observers, otherwise nothing to report + auto observers = fullOptimizer->optimizer.getObservers(); + for (const auto& observer : observers) { + mmOptimizer->addObserver(observer); + } + } + calculator_.setRequiredProperties(Property::Energy | Property::Gradients); + const auto preResults = calculator_.calculate(); + const GradientCollection preGrad = preResults.template get(); + const Eigen::VectorXd gradient = Eigen::Map(preGrad.data(), preGrad.size()); + auto check = mmOptimizer->getConvergenceCheck(); + int envMicrocycles = 0; + // check gradient manually, because we don't want to compare step or previous energy, but both gradient + // convergence values in order to not be too loose + if (sqrt(gradient.squaredNorm() / gradient.size()) < check.gradRMS && + gradient.cwiseAbs().maxCoeff() < check.gradMaxCoeff) { + log.output << "MM is already converged, skipping microcycles" << Core::Log::endl; + } + else { + envMicrocycles = mmOptimizer->optimize(atoms, log); + } + + if (this->optimizeOnlyMM) { + auto maxAllowedCycles = + mmOptimizer->getSettings().getInt(Utils::SettingsNames::Optimizations::Convergence::maxIter); + if (envMicrocycles == maxAllowedCycles) { + log.error << "The structure optimization did not converge within the maximum number of cycles. This " + "number can be increased with the setting: " + << std::string(qmmmOptMaxEnvMicroiterationsKey) << Core::Log::endl; + } + calculator_.settings().modifyBool(Utils::SettingsNames::ignoreQmOption, false); + return envMicrocycles; + } + calculator_.settings().modifyBool(Utils::SettingsNames::ignoreQmOption, false); } } + calculator_.modifyPositions(atoms.getPositions()); + // Full opt auto fullOptMicrocycles = fullOptimizer->optimize(atoms, log); if (fullOptMicrocycles < maxFullOptMicrocycles) { @@ -200,7 +263,7 @@ class QmmmGeometryOptimizer { } log.output << "Full optimization cycles in this macroiteration: " << fullOptMicrocycles << Core::Log::nl; totalCycles = (cycles - 1) * maxFullOptMicrocycles + fullOptMicrocycles; - log.output << "Total full optimization cycles: " << totalCycles << Core::Log::endl; + log.output << "Total full optimization cycles: " << cycles << Core::Log::endl; if (cycles == maxMacrocycles) { converged = true; } @@ -212,13 +275,14 @@ class QmmmGeometryOptimizer { * @brief Function to apply the given settings to underlying classes. * @param settings The new settings. */ - void setSettings(const Settings& settings) { + void setSettings(const Settings& settings) override { fullOptimizer->check.applySettings(settings); mmOptimizer->check.applySettings(settings); fullOptimizer->optimizer.applySettings(settings); mmOptimizer->check.applySettings(settings); this->coordinateSystem = CoordinateSystemInterpreter::getCoordinateSystemFromString( settings.getString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem)); + this->fixedAtoms = settings.getIntList(SettingsNames::Optimizations::GeometryOptimizer::fixedAtoms); this->maxMacrocycles = settings.getInt(qmmmOptMaxMacroiterationsKey); this->maxFullOptMicrocycles = settings.getInt(qmmmOptMaxFullMicroiterationsKey); this->maxEnvOptMicrocycles = settings.getInt(qmmmOptMaxEnvMicroiterationsKey); @@ -226,19 +290,21 @@ class QmmmGeometryOptimizer { Utils::Constants::bohr_per_angstrom * settings.getDouble(qmmmOptBoundaryDistanceThresholdKey); this->envOptSwitchOff = settings.getInt(qmmmOptEnvOptSwitchOffKey); this->envOptAtStart = settings.getBool(qmmmOptEnvOptAtStartKey); + this->optimizeOnlyMM = settings.getBool(qmmmOptimizeOnlyMMKey); + this->constrainOnlyDirectBoundary = settings.getBool(qmmmOptConstrainOnlyDirectBoundaryKey); }; /** * @brief Get the public settings as a Utils::Settings object. * @return Settings A settings object with the current settings. */ - Settings getSettings() const { + Settings getSettings() const override { return QmmmGeometryOptimizerSettings(*this, *fullOptimizer, *mmOptimizer); }; /** * @brief Get the settings of the calculator used for the energy calculations during the optimization. * @return std::shared_ptr The settings of the calculator. */ - std::shared_ptr getCalculatorSettings() const { + std::shared_ptr getCalculatorSettings() const override { return std::make_shared(calculator_.settings()); }; /** @@ -249,7 +315,7 @@ class QmmmGeometryOptimizer { * the current value and to a const reference of the current * parameters. */ - void addObserver(std::function function) { + void addObserver(std::function function) override { fullOptimizer->addObserver(function); } /** @@ -259,18 +325,26 @@ class QmmmGeometryOptimizer { * the removal of all observers can increase performance as the observers are given * as std::functions and can not be added via templates. */ - void clearObservers() { + void clearObservers() override { fullOptimizer->clearObservers(); mmOptimizer->clearObservers(); } + + /// @brief Virtual default destructor. + virtual ~QmmmGeometryOptimizer() = default; + /** * @brief Clears constrained atoms. Should be called between multiple optimize calls * */ - void clearConstrainedAtoms() { + inline void clearConstrainedAtoms() { this->fullOptimizer->fixedAtoms = {}; this->mmOptimizer->fixedAtoms = {}; } + + const GradientBasedCheck& getConvergenceCheck() const override { + return fullOptimizer->check; + } /** * @brief The underlying geometry optimizer that optimizes the full system, public in order to change it's settings. */ @@ -291,10 +365,16 @@ class QmmmGeometryOptimizer { * are also frozen during the MM-only micro-opt. */ double boundaryDistanceThreshold = 4.0 * Utils::Constants::bohr_per_angstrom; + /** + * @brief Whether only the direct MM boundary atoms should be frozen during the MM-only micro-opt. + */ + bool constrainOnlyDirectBoundary = false; /// @brief The number of macrocycles after which the MM-only optimization is turned off. int envOptSwitchOff = 12; /// @brief Perform the MM-only optimization of the environment at the very beginning. bool envOptAtStart = true; + /// @brief Perform the MM-only optimization of the environment. + bool optimizeOnlyMM = false; /** * @brief Set the coordinate system in which the optimization shall be performed * @@ -306,29 +386,50 @@ class QmmmGeometryOptimizer { private: Core::Calculator& calculator_; // Function that adds the MM atoms close to the boundary to the constrained atoms during the MM-only opt. - void addBoundaryAtomsToConstrainedAtoms(const Utils::AtomCollection& atoms) { + inline void addBoundaryAtomsToConstrainedAtoms(const Utils::AtomCollection& atoms) { auto mmOptSettings = mmOptimizer->getSettings(); - auto constrainedAtoms = calculator_.settings().getIntList("qm_atoms"); - - // Add atoms close to boundary to the constrained atoms in MM optimization: - std::vector qmAtoms = mmOptimizer->fixedAtoms; - // Loop over all atoms - for (int i = 0; i < atoms.size(); ++i) { - // Check whether it is not a QM atom - if (std::find(qmAtoms.begin(), qmAtoms.end(), i) == qmAtoms.end()) { - double minimalDistanceSquared = std::numeric_limits::max(); - for (const auto& qmAtomIndex : qmAtoms) { - double currentSquaredDistance = (atoms.getPosition(qmAtomIndex) - atoms.getPosition(i)).squaredNorm(); - if (currentSquaredDistance < minimalDistanceSquared) { - minimalDistanceSquared = currentSquaredDistance; + auto constrainedAtoms = calculator_.settings().getIntList(Utils::SettingsNames::qmAtomsList); + + if (constrainOnlyDirectBoundary) { + auto embeddingCalc = std::dynamic_pointer_cast(calculator_.shared_from_this()); + if (!embeddingCalc) { + throw std::runtime_error("QmmmGeometryOptimizer did not receive an EmbeddingCalculator"); + } + auto mmCalc = embeddingCalc->getUnderlyingCalculators().at(1); + mmCalc->setRequiredProperties(Property::BondOrderMatrix); + auto bondOrderMatrix = mmCalc->calculate("bond orders").template get(); + std::vector directBoundaryAtoms; + for (int i = 0; i < atoms.size(); ++i) { + for (const auto& qmIndex : constrainedAtoms) { + if (bondOrderMatrix.getOrder(i, qmIndex) > 0.0) { + directBoundaryAtoms.push_back(i); } } - if (minimalDistanceSquared < std::pow(boundaryDistanceThreshold, 2)) { - constrainedAtoms.push_back(i); - } } + constrainedAtoms.insert(constrainedAtoms.end(), directBoundaryAtoms.begin(), directBoundaryAtoms.end()); } + else { + double boundaryDistanceThresholdSquared = std::pow(boundaryDistanceThreshold, 2); + // Add atoms close to boundary to the constrained atoms in MM optimization: + const std::vector qmAtoms = constrainedAtoms; + // Loop over all atoms + for (int i = 0; i < atoms.size(); ++i) { + // Check whether it is not a QM atom + if (std::find(qmAtoms.begin(), qmAtoms.end(), i) == qmAtoms.end()) { + double minimalDistanceSquared = std::numeric_limits::max(); + for (const auto& qmAtomIndex : qmAtoms) { + double currentSquaredDistance = (atoms.getPosition(qmAtomIndex) - atoms.getPosition(i)).squaredNorm(); + if (currentSquaredDistance < minimalDistanceSquared) { + minimalDistanceSquared = currentSquaredDistance; + } + } + if (minimalDistanceSquared < boundaryDistanceThresholdSquared) { + constrainedAtoms.push_back(i); + } + } + } + } mmOptSettings.modifyIntList(SettingsNames::Optimizations::GeometryOptimizer::fixedAtoms, constrainedAtoms); mmOptimizer->setSettings(mmOptSettings); }; diff --git a/src/Utils/Utils/GeometryOptimization/QmmmTransitionStateOptimizer.h b/src/Utils/Utils/GeometryOptimization/QmmmTransitionStateOptimizer.h new file mode 100644 index 0000000..e397a9f --- /dev/null +++ b/src/Utils/Utils/GeometryOptimization/QmmmTransitionStateOptimizer.h @@ -0,0 +1,487 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILS_QMMMTRANSITIONSTATEOPTIMIZER_H +#define UTILS_QMMMTRANSITIONSTATEOPTIMIZER_H + +#include "GeometryOptimizer.h" +#include +#include +#include +#include +#include +#include +#include + +namespace Scine { +namespace Utils { +/* Forward declaration */ +template +class QmmmTransitionStateOptimizer; + +/** + * @class QmmmTransitionStateOptimizerSettings QmmmTransitionStateOptimizer.h + * @brief Settings for a QmmmTransitionStateOptimizer + * + * Uses template arguments in order to automatically include the + * settings of underlying objects into the given settings. + * + * @tparam OptimizerType The underlying Optimizer class. + */ +template +class QmmmTransitionStateOptimizerSettings : public Settings { + public: + /** + * @brief Constructor. + * + * @param qmmmTSOptimizer The QM/MM geometry optimizer. + * @param qmOptimizer The geometry optimizer for the full system. + * @param mmOptimizer The geometry optimizer for the environment. + */ + QmmmTransitionStateOptimizerSettings(const QmmmTransitionStateOptimizer& qmmmTSOptimizer, + const GeometryOptimizer& qmOptimizer, + const GeometryOptimizer& mmOptimizer) + : Settings("QmmmTransitionStateOptimizerSettings") { + /* + * The full system optimizer and the environment-only optimizers always have the same convergence criteria. + * + * The setting "max_iter" is overwritten by the special settings regarding the maximum number of iterations + * that are present in the QM/MM optimizer settings. It is therefore meaningless to modify that setting + * in the convergence check. + */ + qmOptimizer.optimizer.addSettingsDescriptors(this->_fields); + qmOptimizer.check.addSettingsDescriptors(this->_fields); + mmOptimizer.optimizer.addSettingsDescriptors(this->_fields); + + UniversalSettings::OptionListDescriptor geooptCoordinateSystem("Set the coordinate system."); + geooptCoordinateSystem.addOption("internal"); + geooptCoordinateSystem.addOption("cartesianWithoutRotTrans"); + geooptCoordinateSystem.addOption("cartesian"); + geooptCoordinateSystem.setDefaultOption( + CoordinateSystemInterpreter::getStringFromCoordinateSystem(qmmmTSOptimizer.coordinateSystem)); + this->_fields.push_back(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, + std::move(geooptCoordinateSystem)); + + UniversalSettings::IntDescriptor qmmmOptMaxMacroiterations("The maximum number of macrocycles allowed."); + qmmmOptMaxMacroiterations.setDefaultValue(qmmmTSOptimizer.maxMacrocycles); + this->_fields.push_back(QmmmTransitionStateOptimizer::qmmmOptMaxMacroiterationsKey, + std::move(qmmmOptMaxMacroiterations)); + + UniversalSettings::IntDescriptor qmmmOptMaxEnvMicroiterations( + "The maximum number of MM-only optimization microcycles allowed per macrocycle."); + qmmmOptMaxEnvMicroiterations.setDefaultValue(qmmmTSOptimizer.maxEnvOptMicrocycles); + this->_fields.push_back(QmmmTransitionStateOptimizer::qmmmOptMaxEnvMicroiterationsKey, + std::move(qmmmOptMaxEnvMicroiterations)); + + UniversalSettings::IntDescriptor qmmmOptMaxQmMicroiterations( + "The maximum number of QM optimization microcycles allowed per macrocycle."); + qmmmOptMaxQmMicroiterations.setDefaultValue(qmmmTSOptimizer.maxQmOptMicrocycles); + this->_fields.push_back(QmmmTransitionStateOptimizer::qmmmOptMaxQmMicroiterationsKey, + std::move(qmmmOptMaxQmMicroiterations)); + + // keep + UniversalSettings::IntDescriptor qmmmOptEnvOptSwitchOff( + "The number of macrocycles after which the MM-only optimization is switched off."); + qmmmOptEnvOptSwitchOff.setDefaultValue(qmmmTSOptimizer.envOptSwitchOff); + this->_fields.push_back(QmmmTransitionStateOptimizer::qmmmOptEnvOptSwitchOffKey, + std::move(qmmmOptEnvOptSwitchOff)); + + // keep + UniversalSettings::BoolDescriptor qmmmOptEnvOptAtStart( + "Perform the MM-only optimization of the environment at the very beginning."); + qmmmOptEnvOptAtStart.setDefaultValue(qmmmTSOptimizer.envOptAtStart); + this->_fields.push_back(QmmmTransitionStateOptimizer::qmmmOptEnvOptAtStartKey, + std::move(qmmmOptEnvOptAtStart)); + this->resetToDefaults(); + } +}; + +/** + * @class QmmmTransitionStateOptimizer QmmmTransitionStateOptimizer.h + * + * @brief Implementation of a QM/MM geometry optimizer that should be preferably applied for QM/MM geometry + * optimizations as it employs the microiteration-optimization scheme leading to a more efficient optimization + * with regards to the number of QM gradients calculations needed. + * + * Basic algorithm: + * 1. optimize only the environment (MM region) until convergence or maximum number of + * iterations reached (setting: qmmm_opt_max_env_microiterations). + * 2. optimize only the QM system with the QM method until convergence or maximum number of + * iterations reached (setting: qmmm_opt_max_qm_microiterations). + * 3. repeat steps 1 and 2 (this is equal to one macrocycle) until step 2 converges. If this does not occur + * within the maximum number of macrocycles (setting: qmmm_opt_max_macroiterations), + * the whole optimization remains unconverged. + * + * The convergence settings and optimizer settings are the same for both geometry optimizers applied here. These + * can be modified by the usual settings names. However, the max. iter. settings have special settings names + * (mentioned in algorithm description above) as they have the important role of controlling the QM/MM optimization + * algorithm. They can be set to different values for each of the different types of cycles. + * These settings and their names are public members of this class. + * + * @tparam OptimizerType Expects any of the Optimizer classes. Note that some special optimizers + * may not yet be supported or may need additional specialization. + * @tparam MmOptimizerType Expects any of the Optimizer classes. Note that some special optimizers + * may not yet be supported or may need additional specialization. + */ +template +class QmmmTransitionStateOptimizer : public GeometryOptimizerBase { + public: + static constexpr const char* qmmmOptMaxMacroiterationsKey = "qmmm_opt_max_macroiterations"; + static constexpr const char* qmmmOptMaxEnvMicroiterationsKey = "qmmm_opt_max_env_microiterations"; + static constexpr const char* qmmmOptMaxQmMicroiterationsKey = "qmmm_opt_max_qm_microiterations"; + static constexpr const char* qmmmOptEnvOptAtStartKey = "qmmm_opt_env_start"; + static constexpr const char* qmmmOptEnvOptSwitchOffKey = "qmmm_opt_env_switch_off"; + /** + * @brief Constructor. + * @param calculator The calculator to be used for the single point/gradient calculations. + * The calculator has to be a QM/MM calculator (supporting the method family 'QMMM') + */ + explicit QmmmTransitionStateOptimizer(std::shared_ptr& qmmmCalculator) + : qmmmCalculator_(qmmmCalculator) { + if (!qmmmCalculator_->supportsMethodFamily("QMMM")) { + throw std::runtime_error( + "The calculator chosen for the QM/MM geometry optimization does not support the QM/MM method."); + } + // cast the calculator to an embedding calculator + auto castedCalc = std::dynamic_pointer_cast(qmmmCalculator); + if (!castedCalc) { + throw std::runtime_error("Please specify an embedding calculator."); + } + auto underlyingCalculators = castedCalc->getUnderlyingCalculators(); + + auto silentLog = Core::Log::silent(); + qmmmCalculator_->setLog(silentLog); + qmCalculator_ = underlyingCalculators[0]->clone(); + auto mmCalculator = underlyingCalculators[1]; + qmOptimizer = std::make_shared>(*qmCalculator_); + mmOptimizer = std::make_shared>(*qmmmCalculator_); + }; + + /** + * @brief See GeometryOptimizerBase::optimize(). + * + * @param atoms The molecular structure to be optimized. + * @param log The logger. + * @return int The final number of full optimization cycles (for the full system) carried out. + */ + int optimize(AtomCollection& atoms, Core::Log& log) override { + qmmmCalculator_->setStructure(atoms); + auto castedCalc = std::dynamic_pointer_cast(qmmmCalculator_); + if (!castedCalc) { + throw std::runtime_error("Please specify an embedding calculator."); + } + auto underlyingCalculators = castedCalc->getUnderlyingCalculators(); + qmCalculator_->setStructure(*underlyingCalculators[0]->getStructure()); + // Set settings for full optimizer + Settings s1 = qmOptimizer->getSettings(); + s1.modifyString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, + CoordinateSystemInterpreter::getStringFromCoordinateSystem(this->coordinateSystem)); + s1.modifyInt(SettingsNames::Optimizations::Convergence::maxIter, this->maxQmOptMicrocycles); + qmOptimizer->setSettings(s1); + // Set settings for MM optimizer + Settings s2 = mmOptimizer->getSettings(); + // Coordinate system must be Cartesian because of constraints + s2.modifyString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem, + CoordinateSystemInterpreter::getStringFromCoordinateSystem(CoordinateSystem::Cartesian)); + s2.modifyInt(SettingsNames::Optimizations::Convergence::maxIter, this->maxEnvOptMicrocycles); + mmOptimizer->setSettings(s2); + + // Obtain shift caused by optimization of QM region in non-Cartesian coordinate system + if (qmOptimizer->coordinateSystem == CoordinateSystem::Internal) { + Utils::PositionCollection updatedPositions = getShiftedMmAndQmPositions(atoms.getPositions(), false); + // Updated relevant objects with shifted positions + atoms.setPositions(updatedPositions); + qmmmCalculator_->modifyPositions(updatedPositions); + qmCalculator_->modifyPositions(underlyingCalculators[0]->getStructure()->getPositions()); + } + else if (qmOptimizer->coordinateSystem == CoordinateSystem::CartesianWithoutRotTrans) { + Utils::PositionCollection updatedPositions = getShiftedMmAndQmPositions(atoms.getPositions(), true); + // Updated relevant objects with shifted positions + atoms.setPositions(updatedPositions); + qmmmCalculator_->modifyPositions(updatedPositions); + qmCalculator_->modifyPositions(underlyingCalculators[0]->getStructure()->getPositions()); + } + else if (qmOptimizer->coordinateSystem == CoordinateSystem::Cartesian) { + log.warning << "Warning: You chose a true Cartesian coordinate system for the QM optimization in a QM/MM " + "transition state optimization. This may cause constant translations during the optimizations " + "which can cause clashes between the optimized QM and frozen MM region" + << Core::Log::endl; + } + + // Add QM atoms to constrained atoms for optimization of the environment + addQmAtomsToConstrainedAtomsForMM(); + + bool electrostaticEmbedding = qmmmCalculator_->settings().getBool(SettingsNames::electrostaticEmbedding); + + // Perform optimization: + bool qmConverged = false; + bool mmConverged = false; + bool converged = false; + int cycles = 0; + int totalCycles = 0; + double qmmmEnergy = 0.0; + double mmEnergy = 0.0; + auto qmAtomsList = qmmmCalculator_->settings().getIntList(SettingsNames::qmAtomsList); + // handle observers, make sure ours is first + auto defaultObservers = qmOptimizer->optimizer.getObservers(); + qmOptimizer->clearObservers(); + auto customObserver = [&](const int& /* cycle */, const double& /*energy*/, const Eigen::VectorXd& /*params*/) { + updatePositionsInFullSystem(atoms, *qmCalculator_->getStructure(), qmAtomsList); + qmmmCalculator_->modifyPositions(atoms.getPositions()); + }; + qmOptimizer->addObserver(customObserver); + for (auto& observer : defaultObservers) { + qmOptimizer->addObserver(observer); + } + // optimize until convergence + while (!converged) { + cycles++; + // MM-only opt of the environment + if (qmConverged || envOptAtStart || cycles != 1) { + // optimize MM until convergence + int totalMmCycles = 0; + while (!mmConverged) { + // if electrostatic embedding is applied, let the QM/MM calculator feel the MM charges + qmmmCalculator_->settings().modifyBool(SettingsNames::ignoreQmOption, true); + qmmmCalculator_->settings().modifyBool(SettingsNames::electrostaticEmbedding, false); + qmmmCalculator_->setRequiredProperties(Property::Energy | Property::Gradients); + qmmmCalculator_->setStructure(atoms); + const auto preResults = qmmmCalculator_->calculate(); + const auto preEnergy = preResults.get(); + const GradientCollection preGrad = preResults.get(); + auto check = mmOptimizer->getConvergenceCheck(); + const PositionCollection positions = qmmmCalculator_->getStructure()->getPositions(); + const Eigen::VectorXd param = Eigen::Map(positions.data(), positions.size()); + check.setParametersAndValue(param, mmEnergy); + + bool haveToChangeMM = + std::fabs(preEnergy - mmEnergy) >= check.deltaValue || + !check.checkConvergence(param, preEnergy, Eigen::Map(preGrad.data(), preGrad.size())); + int envMicroCycles = 0; + if (haveToChangeMM) { + envMicroCycles = mmOptimizer->optimize(atoms, log); + totalMmCycles += envMicroCycles; + } + else { + log.output << "MM is already converged, skipping microcycles: " << totalMmCycles << Core::Log::endl; + } + // restore settings + mmEnergy = preEnergy; + qmmmCalculator_->settings().modifyBool(SettingsNames::ignoreQmOption, false); + qmmmCalculator_->settings().modifyBool(SettingsNames::electrostaticEmbedding, electrostaticEmbedding); + qmmmCalculator_->setRequiredProperties(Property::Energy | Property::Gradients); // required to receive + // correct properties + qmmmCalculator_->results() = Results{}; // purge results to ensure we get QM + if (haveToChangeMM) { + // update positions + qmmmCalculator_->modifyPositions(atoms.getPositions()); + // make sure that the QM calculator gets the new positions, but make them reasonable without Hessian first + const bool optLinks = qmmmCalculator_->settings().getBool(SettingsNames::optimizeLinks); + qmmmCalculator_->settings().modifyBool(SettingsNames::optimizeLinks, true); + qmmmCalculator_->calculate(); + qmmmCalculator_->settings().modifyBool(SettingsNames::optimizeLinks, optLinks); + qmCalculator_->modifyPositions(underlyingCalculators[0]->getStructure()->getPositions()); + log.output << "# MM-only microcycles: " << totalMmCycles << Core::Log::endl; + } + if (envMicroCycles < maxEnvOptMicrocycles) { + mmConverged = true; + } + } + // update the point charge positions for the QM calculator + if (electrostaticEmbedding) { + // make sure that the settings responsible for the point charges are set correctly + qmCalculator_->settings() = underlyingCalculators[0]->settings(); + // make sure we get the right properties + auto requiredProperties = qmCalculator_->getRequiredProperties(); + requiredProperties.addProperty(Property::PointChargesGradients); + qmCalculator_->setRequiredProperties(requiredProperties); + } + } + + // Dimer specific settings to save senseless rotations + if (cycles != 1 && qmOptimizer->getSettings().valueExists(SettingsNames::Optimizations::Dimer::skipFirstRotation)) { + qmOptimizer->getSettings().modifyBool(SettingsNames::Optimizations::Dimer::skipFirstRotation, true); + } + auto qmStructure = qmCalculator_->getStructure(); + auto qmOptMicrocycles = qmOptimizer->optimize(*qmStructure, log); + const double currentQmmmEnergy = (qmmmCalculator_->results().has()) + ? qmmmCalculator_->results().get() + : qmmmCalculator_->calculate().get(); + // Wait for convergence of QM optimization + if (qmOptMicrocycles < maxQmOptMicrocycles) { + if (qmConverged) { + if (std::abs(currentQmmmEnergy - qmmmEnergy) < getConvergenceCheck().deltaValue) { + break; + } + } + qmmmEnergy = currentQmmmEnergy; + qmConverged = true; + mmConverged = false; + } + else { + qmmmEnergy = currentQmmmEnergy; + qmConverged = false; + mmConverged = false; + } + + log.output << "# QM-only optimization macrocycles: " << cycles << Core::Log::endl; + totalCycles = (cycles - 1) * maxQmOptMicrocycles + qmOptMicrocycles; + + if (cycles == maxMacrocycles) { + converged = true; + } + } + // reset settings of QM/MM calculator, because they have been changed internally many times + return cycles; + }; + + /** + * @brief Function to apply the given settings to underlying classes. + * @param settings The new settings. + */ + void setSettings(const Settings& settings) override { + // apply settings to underlying optimizer + qmOptimizer->check.applySettings(settings); + mmOptimizer->check.applySettings(settings); + mmOptimizer->optimizer.applySettings(settings); + qmOptimizer->optimizer.applySettings(settings); + this->coordinateSystem = CoordinateSystemInterpreter::getCoordinateSystemFromString( + settings.getString(SettingsNames::Optimizations::GeometryOptimizer::coordinateSystem)); + // apply custom QMMM transition state optimization settings + this->maxMacrocycles = settings.getInt(qmmmOptMaxMacroiterationsKey); + this->maxEnvOptMicrocycles = settings.getInt(qmmmOptMaxEnvMicroiterationsKey); + this->envOptAtStart = settings.getBool(qmmmOptEnvOptAtStartKey); + this->maxQmOptMicrocycles = settings.getInt(qmmmOptMaxQmMicroiterationsKey); + this->envOptSwitchOff = settings.getInt(qmmmOptEnvOptSwitchOffKey); + }; + /** + * @brief Get the public settings as a Utils::Settings object. + * @return Settings A settings object with the current settings. + */ + Settings getSettings() const override { + return QmmmTransitionStateOptimizerSettings(*this, *qmOptimizer, *mmOptimizer); + }; + /** + * @brief Get the settings of the calculator used for the energy calculations during the optimization. + * @return std::shared_ptr The settings of the calculator. + */ + std::shared_ptr getCalculatorSettings() const override { + return std::make_shared(qmmmCalculator_->settings()); + }; + /** + * @brief Add an observer function that will be triggered in each iteration. + * + * @param function A function to be executed in every loop of the optimization. + * The function will have access to the current cycle count, + * the current value and to a const reference of the current + * parameters. + */ + void addObserver(std::function function) override { + qmOptimizer->addObserver(function); + }; + /** + * @brief Clear all existing observer functions. + * + * For optimization problems with very fast evaluations of the underlying function + * the removal of all observers can increase performance as the observers are given + * as std::functions and can not be added via templates. + */ + void clearObservers() override { + qmOptimizer->clearObservers(); + mmOptimizer->clearObservers(); + }; + /** + * @brief Clears constrained atoms. Should be called between multiple optimize calls + * + */ + inline void clearConstrainedAtoms() { + this->qmOptimizer->fixedAtoms = {}; + }; + + inline void updatePositionsInFullSystem(Utils::AtomCollection& fullSystem, const Utils::AtomCollection& coreRegion, + const std::vector coreIndices) { + int coreIndexCounter = 0; + for (auto& id : coreIndices) { + if (fullSystem.at(id).getElementType() != coreRegion.at(coreIndexCounter).getElementType()) { + throw std::runtime_error("Cannot update position of QM region atoms in the full system!"); + } + fullSystem.setPosition(id, coreRegion.getPosition(coreIndexCounter)); + coreIndexCounter++; + } + } + + const GradientBasedCheck& getConvergenceCheck() const override { + return qmOptimizer->check; + } + /// @brief Virtual default destructor. + virtual ~QmmmTransitionStateOptimizer() = default; + + /** + * @brief The underlying geometry optimizer that optimizes the QM system, public in order to change it's settings. + */ + std::shared_ptr> qmOptimizer; + /** + * @brief The underlying geometry optimizer that optimizes the environment only, + * public in order to change it's settings. + */ + std::shared_ptr> mmOptimizer; + /// @brief The maximum number of macrocycles allowed (One cycle: Full opt. -> MM-only opt.). + int maxMacrocycles = 150; + /// @brief The maximum number of full optimization microcycles allowed per macrocycle. The + /// default is set to 14, because the mostly used optimizer (Bofill) has the default to calculate a Hessian every + /// 5th step + int maxQmOptMicrocycles = 14; + /// @brief The maximum number of MM-only optimization microcycles allowed per macrocycle. + int maxEnvOptMicrocycles = 1000; + /// @brief The number of macrocycles after which the MM-only optimization is turned off. + int envOptSwitchOff = 12; + /// @brief Perform the MM-only optimization of the environment at the very beginning. + bool envOptAtStart = true; + /** + * @brief Set the coordinate system in which the QM optimization shall be performed + * + * The optimization can be carried out in the internal coordinate space or with removed translations and rotations + * possibly accelerating convergence. + */ + CoordinateSystem coordinateSystem = CoordinateSystem::CartesianWithoutRotTrans; + + private: + std::shared_ptr& qmmmCalculator_; + std::shared_ptr qmCalculator_; + std::vector pcMatrix_; + + inline void addQmAtomsToConstrainedAtomsForMM() { + auto mmOptSettings = mmOptimizer->getSettings(); + + auto qmAtomsList = qmmmCalculator_->settings().getIntList(SettingsNames::qmAtomsList); + + mmOptSettings.modifyIntList(SettingsNames::Optimizations::GeometryOptimizer::fixedAtoms, qmAtomsList); + mmOptimizer->setSettings(mmOptSettings); + }; + + inline Utils::PositionCollection getShiftedMmAndQmPositions(const Utils::PositionCollection& orgPositions, bool rotTransOnly) { + // Mimik transformation of QM region to obtain shift vector + Utils::AtomCollection tmpQmStructure = *qmCalculator_->getStructure(); + Utils::PositionCollection orgQmPositions = tmpQmStructure.getPositions(); + // Simulate transformation once to obtain shift vector and shift + std::shared_ptr transformation = std::make_shared(tmpQmStructure, rotTransOnly); + Eigen::VectorXd transformedPositions = transformation->coordinatesToInternal(orgQmPositions); + Utils::PositionCollection secondTransShift = transformation->coordinatesToCartesian(transformedPositions); + + Utils::DisplacementCollection shift = secondTransShift - orgQmPositions; + + // Updated all positions by change to come + Utils::PositionCollection shiftedPositions = Utils::Geometry::Manipulations::translatePositions(orgPositions, shift); + + return shiftedPositions; + } +}; + +} // namespace Utils +} // namespace Scine + +#endif // UTILS_QMMMTRANSITIONSTATEOPTIMIZER_H diff --git a/src/Utils/Utils/GeometryOptimization/UnitCellGeometryOptimizer.h b/src/Utils/Utils/GeometryOptimization/UnitCellGeometryOptimizer.h index d804e15..af4c592 100644 --- a/src/Utils/Utils/GeometryOptimization/UnitCellGeometryOptimizer.h +++ b/src/Utils/Utils/GeometryOptimization/UnitCellGeometryOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.cpp b/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.cpp index 4f525d1..990bb05 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.cpp +++ b/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -13,6 +13,7 @@ #include #include #include +#include namespace Scine { namespace Utils { @@ -42,8 +43,8 @@ auto dispatchWrite(const std::string& suffix, OStream& os, Args... args) { std::vector> handlers; handlers.emplace_back(new MolStreamHandler()); handlers.emplace_back(new XyzStreamHandler()); - handlers.emplace_back(new OpenBabelStreamHandler()); handlers.emplace_back(new PdbStreamHandler()); + handlers.emplace_back(new OpenBabelStreamHandler()); for (auto& handlerPtr : handlers) { if (handlerPtr->formatSupported(suffix, FormattedStreamHandler::SupportType::WriteOnly)) { diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h index 5e985ef..14c4848 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h @@ -2,7 +2,7 @@ * @file * @brief File-level I/O on chemical file formats * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef INCLUDE_SCINE_UTILS_FILE_HANDLER_H diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h index 2e1b42e..63651a8 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h @@ -2,7 +2,7 @@ * @file FormattedStreamHandler.h * @brief Defines interface for classes handling formatted IO from streams * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef CORE_FORMATTED_STREAM_HANDLER_H_ diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.cpp b/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.cpp index 12134af..84e7c9c 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.cpp +++ b/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/IO/ChemicalFileFormats/MolStreamHandler.h" diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.h index 7de76c8..1da4f48 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/MolStreamHandler.h @@ -2,7 +2,7 @@ * @file * @brief Mol-formatted streaming IO * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef INCLUDE_SCINE_UTILS_IO_MOL_STREAM_HANDLER_H diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.cpp b/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.cpp index 7e3e509..9a8aff3 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.cpp +++ b/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "OpenBabelStreamHandler.h" @@ -40,9 +40,6 @@ const std::vector& OpenBabelStreamHan boost::process::child readFormatsChild(readFormatsCallString, boost::process::std_out > readFormatsStream); boost::process::child writeFormatsChild(writeFormatsCallString, boost::process::std_out > writeFormatsStream); - readFormatsChild.wait(); - writeFormatsChild.wait(); - // Function to parse the format string identifiers from each list auto parseFormats = [](std::istream& is) -> std::vector { std::vector formats; @@ -69,6 +66,9 @@ const std::vector& OpenBabelStreamHan std::vector readFormats = parseFormats(readFormatsStream); std::vector writeFormats = parseFormats(writeFormatsStream); + readFormatsChild.wait(); + writeFormatsChild.wait(); + std::sort(std::begin(readFormats), std::end(readFormats)); std::sort(std::begin(writeFormats), std::end(writeFormats)); diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.h index f86aabb..b320d21 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/OpenBabelStreamHandler.h @@ -3,7 +3,7 @@ * @brief Implements a StreamHandler leveraging OpenBabel for access to more * file formats * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef SCINE_OPENBABEL_FILEHANDLER_H diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.cpp b/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.cpp index 3484f7e..d8ce215 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.cpp +++ b/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.cpp @@ -1,18 +1,16 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/IO/ChemicalFileFormats/PdbStreamHandler.h" -#include "Utils/Bonds/BondOrderCollection.h" #include "Utils/Constants.h" #include "Utils/Geometry/AtomCollection.h" #include "Utils/Geometry/ElementInfo.h" #include #include -#include namespace Scine { namespace Utils { @@ -29,6 +27,7 @@ std::pair PdbStreamHandler::read(std::istre throw std::runtime_error(message); } + // TODO: parse the connectivity block in the PdbFileData. return std::make_pair(data[substructureID_], BondOrderCollection()); } @@ -38,16 +37,16 @@ void PdbStreamHandler::write(std::ostream& os, const std::string& format, const throw FormattedStreamHandler::FormatUnsupportedException(); } - write(os, atoms, comment); + write(os, atoms, BondOrderCollection(), comment); } -void PdbStreamHandler::write(std::ostream& /* os */, const std::string& format, const AtomCollection& /* atoms */, - const BondOrderCollection& /* bondOrders */, const std::string& /* comment */) const { +void PdbStreamHandler::write(std::ostream& os, const std::string& format, const AtomCollection& atoms, + const BondOrderCollection& bondOrders, const std::string& comment) const { if (format != "pdb") { throw FormattedStreamHandler::FormatUnsupportedException(); } - throw FormattedStreamHandler::NoBondInformationException(); + write(os, atoms, bondOrders, comment); } std::vector PdbStreamHandler::formats() const { @@ -111,10 +110,7 @@ void PdbStreamHandler::extractContent(std::istream& is, PdbFileData& data) { } } -std::vector PdbStreamHandler::read(std::istream& is) const { - PdbFileData data; - extractContent(is, data); - +std::vector PdbStreamHandler::structuresFromData(PdbFileData& data) const { std::vector structures; // Create a single identifier if none is parsed if (data.overlayIdentifiers.empty()) { @@ -142,8 +138,8 @@ std::vector PdbStreamHandler::read(std::istream& is) const { // Get the elements std::string elementStr = removeAllSpacesFromString(iss.str().substr(76, 3)); // get the residue names - std::string residueNameStr = removeAllSpacesFromString(iss.str().substr(17, 3)); - std::string overlayIdentifier = removeAllSpacesFromString(iss.str().substr(16, 1)); + const std::string residueNameStr = removeAllSpacesFromString(iss.str().substr(17, 3)); + const std::string overlayIdentifier = removeAllSpacesFromString(iss.str().substr(16, 1)); if (elementStr == "H" && !includeH_) { continue; @@ -159,8 +155,8 @@ std::vector PdbStreamHandler::read(std::istream& is) const { std::transform(std::begin(elementStr), std::begin(elementStr) + 1, std::begin(elementStr), ::toupper); // Make other letters lowercase std::transform(std::begin(elementStr) + 1, std::end(elementStr), std::begin(elementStr) + 1, ::tolower); - ElementType f; + ElementType f; try { f = ElementInfo::elementTypeForSymbol(elementStr); } @@ -181,7 +177,7 @@ std::vector PdbStreamHandler::read(std::istream& is) const { Position position(x, y, z); position *= Constants::bohr_per_angstrom; - Atom atom(f, position); + const Atom atom(f, position); if (residueNameStr == "HOH" && parseOnlySolvent_) { structure.push_back(atom); @@ -200,18 +196,55 @@ std::vector PdbStreamHandler::read(std::istream& is) const { return structures; } -void PdbStreamHandler::write(std::ostream& os, const AtomCollection& atoms, const std::string& comment) { - int N = atoms.size(); +std::vector PdbStreamHandler::read(std::istream& is) const { + PdbFileData data; + extractContent(is, data); + return structuresFromData(data); +} + +void PdbStreamHandler::write(std::ostream& os, const AtomCollection& atoms, BondOrderCollection bondOrders, + const std::string& comment) { + const unsigned int N = atoms.size(); + const auto atomResidues = atoms.getResidues(); os << comment << "\n"; - for (int i = 0; i < N; ++i) { - std::string element = ElementInfo::symbol(atoms.getElement(i)); - auto position = atoms.getPosition(i) * Constants::angstrom_per_bohr; - os << "ATOM" << std::setw(7) << std::right << i + 1 << " " << std::setw(4) << std::left << element << std::setw(13) - << std::left << "UNX" << std::setw(8) << std::right << std::fixed << std::setprecision(3) << position(0) - << std::setw(8) << std::right << std::fixed << std::setprecision(3) << position(1) << std::setw(8) << std::right - << std::fixed << std::setprecision(3) << position(2) << std::setw(7) << std::right << " " << std::setw(6) - << std::right << " " << std::setw(11) << std::right << element << "\n"; + for (unsigned int i = 0; i < N; ++i) { + const std::string element = ElementInfo::symbol(atoms.getElement(int(i))); + auto position = atoms.getPosition(int(i)) * Constants::angstrom_per_bohr; + const auto& resLabel = std::get<0>(atomResidues[i]); + const auto& chainLabel = std::get<1>(atomResidues[i]); + const auto& resIndex = std::get<2>(atomResidues[i]); + if (chainLabel.size() > 1) { + throw std::runtime_error("Chain labels in pdb files may only be one character long."); + } + os << "ATOM " << std::setw(5) << std::right << i + 1 << " " << std::setw(4) << std::left << element << " " + << std::setw(3) << std::right << resLabel << " " << std::setw(1) << std::right << chainLabel << std::setw(4) + << std::right << resIndex << " " << std::setw(8) << std::right << std::fixed << std::setprecision(3) + << position(0) << std::setw(8) << std::right << std::fixed << std::setprecision(3) << position(1) << std::setw(8) + << std::right << std::fixed << std::setprecision(3) << position(2) << std::setw(6) << std::right << std::fixed + << std::setprecision(2) << 1.0 << std::setw(6) << std::right << std::fixed << std::setprecision(2) << 0.0 + << std::setw(12) << std::right << element << "\n"; + } + if (!bondOrders.empty()) { + for (unsigned int i = 0; i < N; ++i) { + const auto bondPartners = bondOrders.getBondPartners(int(i)); + if (!bondPartners.empty()) { + os << "CONNECT " << i + 1; + for (const auto& j : bondPartners) { + os << " " << j + 1; + } + os << "\n"; + } + } + } + os << "MASTER 0"; + for (unsigned i = 0; i < 7; ++i) { + os << std::setw(5) << std::right << 0; } + os << std::setw(5) << std::right << N; + os << std::setw(5) << std::right << 0; + os << std::setw(5) << std::right << N; + os << std::setw(5) << std::right << 0 << "\n"; + os << "END" << std::endl; } void PdbStreamHandler::setReadH(bool includeH) { diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.h index d2b16e5..953951a 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/PdbStreamHandler.h @@ -2,12 +2,13 @@ * @file * @brief Pdb-formatted streaming IO * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef INCLUDE_SCINE_UTILS_IO_PDB_STREAM_HANDLER_H #define INCLUDE_SCINE_UTILS_IO_PDB_STREAM_HANDLER_H +#include "Utils/Bonds/BondOrderCollection.h" #include "Utils/IO/ChemicalFileFormats/FormattedStreamHandler.h" #include "boost/optional/optional_fwd.hpp" @@ -55,7 +56,8 @@ class PdbStreamHandler : public FormattedStreamHandler { * * @note Currently only writes "UNX" as residue identifier. */ - static void write(std::ostream& os, const AtomCollection& atoms, const std::string& comment = ""); + static void write(std::ostream& os, const AtomCollection& atoms, + BondOrderCollection bondOrders = BondOrderCollection(), const std::string& comment = ""); /** * @brief Reads from an input stream in PDB format * @@ -90,6 +92,8 @@ class PdbStreamHandler : public FormattedStreamHandler { private: static void extractContent(std::istream& is, PdbFileData& data); + std::vector structuresFromData(PdbFileData& data) const; + static void extractOverlayIdentifiers(std::string line, PdbFileData& data); static bool isAtomLine(std::string line); static bool isModelLine(std::string line); @@ -98,6 +102,7 @@ class PdbStreamHandler : public FormattedStreamHandler { bool includeH_ = true; bool parseOnlySolvent_ = false; unsigned int substructureID_ = 0; + std::vector residueIndices_; std::vector listOfSupportedSolventMolecules = {"HOH"}; }; diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.cpp b/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.cpp index d74a0d4..fcb3471 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.cpp +++ b/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/IO/ChemicalFileFormats/XyzStreamHandler.h" @@ -9,8 +9,8 @@ #include "Utils/Constants.h" #include "Utils/Geometry/AtomCollection.h" #include "Utils/Geometry/ElementInfo.h" -#include "boost/optional.hpp" -#include +#include "Utils/Strings.h" +#include #include #include @@ -217,17 +217,10 @@ std::pair> XyzStreamHandler::readNuclearElectr auto count = 0; while (getline(is, lineString)) { - std::vector lineSplitted; // -- Main data parsing -- - // Trim leading and final spaces in the string. - lineString.erase(lineString.begin(), - std::find_if(lineString.begin(), lineString.end(), [&](int ch) { return std::isspace(ch) == 0; })); - lineString.erase(std::find_if(lineString.rbegin(), lineString.rend(), [&](int ch) { return std::isspace(ch) == 0; }).base(), - lineString.end()); // Split the string - boost::split(lineSplitted, lineString, boost::is_any_of(" "), boost::token_compress_on); - - if (!(lineSplitted.size() == 4 || lineSplitted.size() == 5)) { + std::vector lineSplitted = splitOnSpaceWithoutResultingSpace(lineString); + if (lineSplitted.size() != 4 && lineSplitted.size() != 5) { throw FormattedStreamHandler::FormatMismatchException(); } diff --git a/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.h b/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.h index 956f7bc..15c96be 100644 --- a/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.h +++ b/src/Utils/Utils/IO/ChemicalFileFormats/XyzStreamHandler.h @@ -2,7 +2,7 @@ * @file * @brief XYZ-formatted streaming IO * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef INCLUDE_SCINE_UTILS_IO_XYZ_STREAM_H diff --git a/src/Utils/Utils/IO/FilesystemHelpers.cpp b/src/Utils/Utils/IO/FilesystemHelpers.cpp index bceff74..9f310c0 100644 --- a/src/Utils/Utils/IO/FilesystemHelpers.cpp +++ b/src/Utils/Utils/IO/FilesystemHelpers.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "FilesystemHelpers.h" @@ -60,4 +60,4 @@ void FilesystemHelpers::copyFile(const std::string& from, const std::string& to) } } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/IO/FilesystemHelpers.h b/src/Utils/Utils/IO/FilesystemHelpers.h index 472bb34..fb56c64 100644 --- a/src/Utils/Utils/IO/FilesystemHelpers.h +++ b/src/Utils/Utils/IO/FilesystemHelpers.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_FILESYSTEMHELPERS_H @@ -48,4 +48,4 @@ class FilesystemHelpers { } // namespace Utils } // namespace Scine -#endif // UTILS_FILESYSTEMHELPERS_H \ No newline at end of file +#endif // UTILS_FILESYSTEMHELPERS_H diff --git a/src/Utils/Utils/IO/FormattedIOUtils.h b/src/Utils/Utils/IO/FormattedIOUtils.h index ccc6196..1264d89 100644 --- a/src/Utils/Utils/IO/FormattedIOUtils.h +++ b/src/Utils/Utils/IO/FormattedIOUtils.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_FORMATTEDIOUTILS_H diff --git a/src/Utils/Utils/IO/FormattedString.h b/src/Utils/Utils/IO/FormattedString.h index 104326d..d617ab6 100644 --- a/src/Utils/Utils/IO/FormattedString.h +++ b/src/Utils/Utils/IO/FormattedString.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_FORMATTEDSTRING_H_ diff --git a/src/Utils/Utils/IO/IOExceptions.h b/src/Utils/Utils/IO/IOExceptions.h index 442b702..4f6bea1 100644 --- a/src/Utils/Utils/IO/IOExceptions.h +++ b/src/Utils/Utils/IO/IOExceptions.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_IOEXCEPTIONS_H_ diff --git a/src/Utils/Utils/IO/MolecularTrajectoryIO.cpp b/src/Utils/Utils/IO/MolecularTrajectoryIO.cpp index f2f03ee..f7dd5fb 100644 --- a/src/Utils/Utils/IO/MolecularTrajectoryIO.cpp +++ b/src/Utils/Utils/IO/MolecularTrajectoryIO.cpp @@ -1,12 +1,11 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/IO/MolecularTrajectoryIO.h" #include "Utils/Constants.h" -#include "Utils/Geometry/AtomCollection.h" #include "Utils/Geometry/ElementInfo.h" #include "Utils/MolecularTrajectory.h" #include @@ -19,14 +18,16 @@ namespace Utils { void MolecularTrajectoryIO::write(format f, const std::string& fileName, const MolecularTrajectory& m) { ofstream fout; - - if (f == format::binary) { - fout.open(fileName, ios_base::out | ios_base::trunc | ios_base::binary); - } - else { - fout.open(fileName); + switch (f) { + case format::binary: + fout.open(fileName, ios_base::out | ios_base::trunc | ios_base::binary); + break; + case format::xyz: + fout.open(fileName); + break; + case format::pdb: + throw std::runtime_error("Only reading and NOT writing of pdb trajectories is supported at the moment"); } - if (!fout.is_open()) { throw std::runtime_error("Problem when opening/creating file " + fileName); } @@ -80,7 +81,7 @@ void MolecularTrajectoryIO::writeXYZ(std::ostream& out, const MolecularTrajector for (int i = 0; i < m.size(); ++i) { out << m.molecularSize() << endl; if (hasEnergies) { - out << m.getEnergies()[i]; + out << std::left << std::setw(10) << std::fixed << std::setprecision(10) << m.getEnergies()[i]; } out << endl; for (int j = 0; j < m.molecularSize(); ++j) { @@ -98,12 +99,14 @@ void MolecularTrajectoryIO::writeXYZLine(std::ostream& out, ElementType e, const MolecularTrajectory MolecularTrajectoryIO::read(MolecularTrajectoryIO::format f, const std::string& fileName) { ifstream fin; - - if (f == format::binary) { - fin.open(fileName, ios_base::in | ios_base::binary); - } - else { - fin.open(fileName); + switch (f) { + case format::binary: + fin.open(fileName, ios_base::in | ios_base::binary); + break; + case format::xyz: + case format::pdb: + fin.open(fileName); + break; } if (!fin.is_open()) { @@ -114,13 +117,15 @@ MolecularTrajectory MolecularTrajectoryIO::read(MolecularTrajectoryIO::format f, } MolecularTrajectory MolecularTrajectoryIO::read(MolecularTrajectoryIO::format f, std::istream& in) { - if (f == format::binary) { - return readBinary(in); - } - if (f == format::xyz) { - return readXYZ(in); + // Use switch statement here so that the compiler complains if an option is not handled. + switch (f) { + case format::binary: + return readBinary(in); + case format::xyz: + return readXYZ(in); + case format::pdb: + return readPdb(in); } - throw std::runtime_error("Unsupported format to read MolecularTrajectory from"); } @@ -219,5 +224,89 @@ MolecularTrajectory MolecularTrajectoryIO::readXYZ(std::istream& in) { return m; } +MolecularTrajectory MolecularTrajectoryIO::readPdb(std::istream& in) { + MolecularTrajectory trajectory; + ElementTypeCollection elements; + + /* + * Example pdb file: + * REMARK 1 CREATED WITH OPENMM 7.7, 2023-08-11 + * CRYST1 48.751 43.841 46.944 90.00 90.00 90.00 P 1 1 + * MODEL 1 + * HETATM 1 C R0 A 1 21.588 21.544 23.151 1.00 0.00 C + * HETATM 2 C R1 A 2 23.127 21.575 23.151 1.00 0.00 C + * ... + * HETATM 2518 O R6 A2518 0.069 40.026 44.070 1.00 0.00 O + * HETATM 2519 H R7 A2519 17.352 19.012 11.461 1.00 0.00 H + * HETATM 2520 H R7 A2520 40.264 31.406 4.836 1.00 0.00 H + * TER 2521 R7 A2520 + * ENDMDL + * MODEL 2 + * HETATM 1 C R0 A 1 21.651 21.607 23.218 1.00 0.00 C + * HETATM 2 C R1 A 2 23.194 21.638 23.218 1.00 0.00 C + * HETATM 3 O R2 A 3 23.935 20.444 23.218 1.00 0.00 O + * ... + * TER 2521 R7 A2520 + * ENDMMDL + * END + */ + + std::string skip; + std::string coordinateLine; + // Skip first two lines. + getline(in, skip); + getline(in, skip); + unsigned int nAtoms = 0; + bool firstPass = true; + while (!in.eof()) { + getline(in, coordinateLine); + if (coordinateLine.find("END") != std::string::npos) { + break; + } + std::vector coords; + while (!in.eof()) { + getline(in, coordinateLine); + if (coordinateLine.find("END") != std::string::npos) { + break; + } + if (coordinateLine.find("MODEL") != std::string::npos || coordinateLine.find("TER") != std::string::npos || + coordinateLine.find("CONNECT") != std::string::npos) { + continue; + } + const std::string atomLabel = coordinateLine.substr(0, 6); + if (atomLabel != "ATOM" && atomLabel != "HETATM") { + throw runtime_error("Unexpected label " + atomLabel + " for atom. Only ATOM and HETATM are allowed in pdb files!"); + } + if (firstPass) { + std::string element = coordinateLine.substr(76, 2); + // Remove white space if any are there. + const auto spacePosition = element.find(' '); + if (spacePosition != std::string::npos) { + element = coordinateLine.substr(77, 1); + } + elements.push_back(ElementInfo::elementTypeForSymbol(element)); + } + const double xCoordinate = std::stod(coordinateLine.substr(30, 8)); + const double yCoordinate = std::stod(coordinateLine.substr(38, 8)); + const double zCoordinate = std::stod(coordinateLine.substr(46, 8)); + coords.emplace_back(xCoordinate, yCoordinate, zCoordinate); + } + if (firstPass) { + trajectory.setElementTypes(elements); + firstPass = false; + nAtoms = coords.size(); + } + if (nAtoms != coords.size()) { + throw runtime_error("Inconsistent number of atoms in trajectory file."); + } + PositionCollection positions(coords.size(), 3); + for (unsigned int iCoord = 0; iCoord < coords.size(); ++iCoord) { + positions.row(iCoord) = coords[iCoord]; + } + trajectory.push_back(positions); + } + return trajectory; +} + } /* namespace Utils */ } /* namespace Scine */ diff --git a/src/Utils/Utils/IO/MolecularTrajectoryIO.h b/src/Utils/Utils/IO/MolecularTrajectoryIO.h index d0e6a2b..aace515 100644 --- a/src/Utils/Utils/IO/MolecularTrajectoryIO.h +++ b/src/Utils/Utils/IO/MolecularTrajectoryIO.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_MOLECULARTRAJECTORYIO_H @@ -24,7 +24,7 @@ class MolecularTrajectoryIO { /** * @brief Enum class for possible input and output formats. */ - enum class format { xyz, binary }; + enum class format { xyz, binary, pdb }; /** * @brief Write a molecular trajectory to a file. * @@ -73,6 +73,7 @@ class MolecularTrajectoryIO { static void writeXYZ(std::ostream& out, const MolecularTrajectory& m); static MolecularTrajectory readBinary(std::istream& in); static MolecularTrajectory readXYZ(std::istream& in); + static MolecularTrajectory readPdb(std::istream& in); }; } /* namespace Utils */ diff --git a/src/Utils/Utils/IO/NativeFilenames.cpp b/src/Utils/Utils/IO/NativeFilenames.cpp index 59774ce..01ea051 100644 --- a/src/Utils/Utils/IO/NativeFilenames.cpp +++ b/src/Utils/Utils/IO/NativeFilenames.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/IO/NativeFilenames.h b/src/Utils/Utils/IO/NativeFilenames.h index 21240bf..044017a 100644 --- a/src/Utils/Utils/IO/NativeFilenames.h +++ b/src/Utils/Utils/IO/NativeFilenames.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/IO/Regex.cpp b/src/Utils/Utils/IO/Regex.cpp index 7f78de4..01c2ad4 100644 --- a/src/Utils/Utils/IO/Regex.cpp +++ b/src/Utils/Utils/IO/Regex.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/IO/Regex.h" diff --git a/src/Utils/Utils/IO/Regex.h b/src/Utils/Utils/IO/Regex.h index 656b307..0f9274b 100644 --- a/src/Utils/Utils/IO/Regex.h +++ b/src/Utils/Utils/IO/Regex.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_REGEX_H_ diff --git a/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.cpp b/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.cpp index 8abd157..c33ff1d 100644 --- a/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.cpp +++ b/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.h b/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.h index fdc6553..9d29683 100644 --- a/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.h +++ b/src/Utils/Utils/IO/TurbomoleMinimalBasisfile.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/IO/Yaml.cpp b/src/Utils/Utils/IO/Yaml.cpp index ee05e06..6e649a7 100644 --- a/src/Utils/Utils/IO/Yaml.cpp +++ b/src/Utils/Utils/IO/Yaml.cpp @@ -1,11 +1,12 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Yaml.h" +#include "Utils/MSVCCompatibility.h" #include "Utils/UniversalSettings/GenericValueVariant.h" #include #include diff --git a/src/Utils/Utils/IO/Yaml.h b/src/Utils/Utils/IO/Yaml.h index c5b743b..f040d88 100644 --- a/src/Utils/Utils/IO/Yaml.h +++ b/src/Utils/Utils/IO/Yaml.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_YAML_H_ diff --git a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.cpp b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.cpp index f4f3719..23624e7 100644 --- a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.cpp +++ b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.h b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.h index c32c341..0244fc3 100644 --- a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.h +++ b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_LENNARDJONESCALCULATOR_H @@ -49,6 +49,13 @@ class LennardJonesCalculator : public CloneInterface getStructure() const final; + /** + * @brief Whether the calculator has no underlying Python code and can therefore + * release the global interpreter lock in Python bindings + */ + bool allowsPythonGILRelease() const override { + return true; + }; private: /* diff --git a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculatorSettings.h b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculatorSettings.h index bf58cae..25c29da 100644 --- a/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculatorSettings.h +++ b/src/Utils/Utils/LennardJonesCalculator/LennardJonesCalculatorSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_LENNARDJONESCALCULATORSETTINGS_H diff --git a/src/Utils/Utils/MSVCCompatibility.h b/src/Utils/Utils/MSVCCompatibility.h new file mode 100644 index 0000000..639cbb2 --- /dev/null +++ b/src/Utils/Utils/MSVCCompatibility.h @@ -0,0 +1,39 @@ +/** + * @file + * @copyright This code is licensed under the 3-clause BSD license.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n + * See LICENSE.txt for details. + */ + +#ifndef UTILS_MSVCCOMPATIBILITY_H +#define UTILS_MSVCCOMPATIBILITY_H + +#include +#include +#include +#include + +#define _USE_MATH_DEFINES +#include + +#ifndef M_PI +# define M_PI 3.14159265358979323846 +#endif + +inline void SetEnv_(std::string p_Tag, std::string p_Value) { +#if defined(_WIN32) || defined(_WIN64) + int ret = _putenv((p_Tag + p_Value).c_str()); +#elif defined(__linux__) + setenv(p_Tag.c_str(), p_Value.c_str(), 1); +#endif +} + +inline void UnsetEnv_(std::string p_Tag) { +#if defined(_WIN32) || defined(_WIN64) + int ret = _putenv((p_Tag + "=").c_str()); +#elif defined(__linux__) + unsetenv(p_Tag.c_str()); +#endif +} + +#endif // UTILS_MSVCCOMPATIBILITY_H diff --git a/src/Utils/Utils/Math/AtomicSecondDerivativeCollection.h b/src/Utils/Utils/Math/AtomicSecondDerivativeCollection.h index 054e0dc..7e9667e 100644 --- a/src/Utils/Utils/Math/AtomicSecondDerivativeCollection.h +++ b/src/Utils/Utils/Math/AtomicSecondDerivativeCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h b/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h index 43ed81e..8994ea0 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationTypesHelper.h b/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationTypesHelper.h index b69319b..17d1efe 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationTypesHelper.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationTypesHelper.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/First1D.h b/src/Utils/Utils/Math/AutomaticDifferentiation/First1D.h index 665c590..6020ac5 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/First1D.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/First1D.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/First3D.h b/src/Utils/Utils/Math/AutomaticDifferentiation/First3D.h index cb98f76..f2c7875 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/First3D.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/First3D.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/FirstBase.h b/src/Utils/Utils/Math/AutomaticDifferentiation/FirstBase.h index cc2f4fb..00b5316 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/FirstBase.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/FirstBase.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -321,7 +321,7 @@ Crtp exp(const FirstBase& value) { // deriving the cos function template Crtp cos(const FirstBase& value) { - return {std::cos(value.value()), -sin(value.value()) * value.derivatives()}; + return {std::cos(value.value()), -std::sin(value.value()) * value.derivatives()}; } // deriving the sin function diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/FirstND.h b/src/Utils/Utils/Math/AutomaticDifferentiation/FirstND.h index 55dff84..fe0ac9e 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/FirstND.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/FirstND.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsHelpers.h b/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsHelpers.h index ef0b7be..0a54f3a 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsHelpers.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsHelpers.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsTypesHelper.h b/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsTypesHelper.h index 1e3ca69..bc4fc3e 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsTypesHelper.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/MethodsTypesHelper.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.cpp b/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.cpp index 0d2dbaa..97a9629 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.cpp +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.h b/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.h index 92d5afa..2a1b052 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/Second1D.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.cpp b/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.cpp index 1b82d1e..1b60f5c 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.cpp +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.h b/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.h index 174160a..d5de558 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/Second3D.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/TypeDefinitions.h b/src/Utils/Utils/Math/AutomaticDifferentiation/TypeDefinitions.h index 569c530..f707d6c 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/TypeDefinitions.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/TypeDefinitions.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/AutomaticDifferentiation/VectorDerivatives3D.h b/src/Utils/Utils/Math/AutomaticDifferentiation/VectorDerivatives3D.h index a29140b..555ad6d 100644 --- a/src/Utils/Utils/Math/AutomaticDifferentiation/VectorDerivatives3D.h +++ b/src/Utils/Utils/Math/AutomaticDifferentiation/VectorDerivatives3D.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/BSpline.cpp b/src/Utils/Utils/Math/BSplines/BSpline.cpp index 464aa12..765ac82 100644 --- a/src/Utils/Utils/Math/BSplines/BSpline.cpp +++ b/src/Utils/Utils/Math/BSplines/BSpline.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -9,7 +9,6 @@ #include "BSplineBasis.h" #include "Coefficients.h" #include "Exceptions.h" -#include namespace Scine { namespace Utils { diff --git a/src/Utils/Utils/Math/BSplines/BSpline.h b/src/Utils/Utils/Math/BSplines/BSpline.h index 574868c..5682d28 100644 --- a/src/Utils/Utils/Math/BSplines/BSpline.h +++ b/src/Utils/Utils/Math/BSplines/BSpline.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/BSplineBasis.cpp b/src/Utils/Utils/Math/BSplines/BSplineBasis.cpp index ff2d6b9..69d31e9 100644 --- a/src/Utils/Utils/Math/BSplines/BSplineBasis.cpp +++ b/src/Utils/Utils/Math/BSplines/BSplineBasis.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/BSplineBasis.h b/src/Utils/Utils/Math/BSplines/BSplineBasis.h index cc8691b..abd5d96 100644 --- a/src/Utils/Utils/Math/BSplines/BSplineBasis.h +++ b/src/Utils/Utils/Math/BSplines/BSplineBasis.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/BSplineTools.cpp b/src/Utils/Utils/Math/BSplines/BSplineTools.cpp index 6dc9815..ec3fff9 100644 --- a/src/Utils/Utils/Math/BSplines/BSplineTools.cpp +++ b/src/Utils/Utils/Math/BSplines/BSplineTools.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/BSplineTools.h b/src/Utils/Utils/Math/BSplines/BSplineTools.h index 8a47fa8..916b7eb 100644 --- a/src/Utils/Utils/Math/BSplines/BSplineTools.h +++ b/src/Utils/Utils/Math/BSplines/BSplineTools.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Coefficients.h b/src/Utils/Utils/Math/BSplines/Coefficients.h index ce8871a..f713ba7 100644 --- a/src/Utils/Utils/Math/BSplines/Coefficients.h +++ b/src/Utils/Utils/Math/BSplines/Coefficients.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.cpp b/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.cpp index 8e60e90..af90b3c 100644 --- a/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.cpp +++ b/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.h b/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.h index 292dafe..7628bbd 100644 --- a/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.h +++ b/src/Utils/Utils/Math/BSplines/ControlPointDerivatives.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -66,4 +66,4 @@ Eigen::MatrixXd secondOrderCurveDerivatives(const BSpline& spline, double u); } // namespace Utils } // namespace Scine -#endif // BSPLINES_CONTROLPOINTDERIVATIVES_H \ No newline at end of file +#endif // BSPLINES_CONTROLPOINTDERIVATIVES_H diff --git a/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.cpp b/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.cpp index 95f4b57..d759a80 100644 --- a/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.cpp +++ b/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.h b/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.h index 1d7ab2f..cb522ef 100644 --- a/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.h +++ b/src/Utils/Utils/Math/BSplines/ControlPolygonGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Exceptions.h b/src/Utils/Utils/Math/BSplines/Exceptions.h index 3c26716..31d82cf 100644 --- a/src/Utils/Utils/Math/BSplines/Exceptions.h +++ b/src/Utils/Utils/Math/BSplines/Exceptions.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -50,4 +50,4 @@ class IncompatibleKnotVectorsForDimensionalMerge : public Exception { } // namespace Utils } // namespace Scine -#endif // BSPLINES_EXCEPTIONS_H \ No newline at end of file +#endif // BSPLINES_EXCEPTIONS_H diff --git a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.cpp b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.cpp index c03d60c..b0e47da 100644 --- a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.cpp +++ b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.h b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.h index 600fc75..8097de6 100644 --- a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.h +++ b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquares.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.cpp b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.cpp index 88b6b22..ffafe44 100644 --- a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.cpp +++ b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.h b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.h index 5e7dde5..2fd1f51 100644 --- a/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.h +++ b/src/Utils/Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Generator.cpp b/src/Utils/Utils/Math/BSplines/Generator.cpp index c1d9665..bf8b9d8 100644 --- a/src/Utils/Utils/Math/BSplines/Generator.cpp +++ b/src/Utils/Utils/Math/BSplines/Generator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Generator.h b/src/Utils/Utils/Math/BSplines/Generator.h index 9a3c204..5ebe98b 100644 --- a/src/Utils/Utils/Math/BSplines/Generator.h +++ b/src/Utils/Utils/Math/BSplines/Generator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/GeneratorUtils.cpp b/src/Utils/Utils/Math/BSplines/GeneratorUtils.cpp index 73aa1c5..614244c 100644 --- a/src/Utils/Utils/Math/BSplines/GeneratorUtils.cpp +++ b/src/Utils/Utils/Math/BSplines/GeneratorUtils.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/GeneratorUtils.h b/src/Utils/Utils/Math/BSplines/GeneratorUtils.h index f3e55de..d51980d 100644 --- a/src/Utils/Utils/Math/BSplines/GeneratorUtils.h +++ b/src/Utils/Utils/Math/BSplines/GeneratorUtils.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -52,4 +52,4 @@ Eigen::VectorXd generateKnotVectorByKnotAveraging(int splineDegree, int numberPo } // namespace Utils } // namespace Scine -#endif // BSPLINES_GENERATORUTILS_H \ No newline at end of file +#endif // BSPLINES_GENERATORUTILS_H diff --git a/src/Utils/Utils/Math/BSplines/InterpolationGenerator.cpp b/src/Utils/Utils/Math/BSplines/InterpolationGenerator.cpp index 8360b57..94b0d6e 100644 --- a/src/Utils/Utils/Math/BSplines/InterpolationGenerator.cpp +++ b/src/Utils/Utils/Math/BSplines/InterpolationGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/InterpolationGenerator.h b/src/Utils/Utils/Math/BSplines/InterpolationGenerator.h index 0e9d658..0328c30 100644 --- a/src/Utils/Utils/Math/BSplines/InterpolationGenerator.h +++ b/src/Utils/Utils/Math/BSplines/InterpolationGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/KnotInserter.cpp b/src/Utils/Utils/Math/BSplines/KnotInserter.cpp index 13acdcc..bc81506 100644 --- a/src/Utils/Utils/Math/BSplines/KnotInserter.cpp +++ b/src/Utils/Utils/Math/BSplines/KnotInserter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/KnotInserter.h b/src/Utils/Utils/Math/BSplines/KnotInserter.h index aa0c4d5..dd2a43d 100644 --- a/src/Utils/Utils/Math/BSplines/KnotInserter.h +++ b/src/Utils/Utils/Math/BSplines/KnotInserter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LinearInterpolator.cpp b/src/Utils/Utils/Math/BSplines/LinearInterpolator.cpp index 55415b7..1772e62 100644 --- a/src/Utils/Utils/Math/BSplines/LinearInterpolator.cpp +++ b/src/Utils/Utils/Math/BSplines/LinearInterpolator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LinearInterpolator.h b/src/Utils/Utils/Math/BSplines/LinearInterpolator.h index bfb004e..3b3b53a 100644 --- a/src/Utils/Utils/Math/BSplines/LinearInterpolator.h +++ b/src/Utils/Utils/Math/BSplines/LinearInterpolator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.cpp b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.cpp index 7b56298..ac932ff 100644 --- a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.cpp +++ b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.h b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.h index 9e6f956..b95a471 100644 --- a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.h +++ b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquares.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.cpp b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.cpp index 27fc6de..2bacec3 100644 --- a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.cpp +++ b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.h b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.h index e8452a2..c522316 100644 --- a/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.h +++ b/src/Utils/Utils/Math/BSplines/LooseEndsPenalizedLeastSquaresGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/MolecularSpline.cpp b/src/Utils/Utils/Math/BSplines/MolecularSpline.cpp index 36ec97b..3cc4427 100644 --- a/src/Utils/Utils/Math/BSplines/MolecularSpline.cpp +++ b/src/Utils/Utils/Math/BSplines/MolecularSpline.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/MolecularSpline.h b/src/Utils/Utils/Math/BSplines/MolecularSpline.h index a263328..8414d9a 100644 --- a/src/Utils/Utils/Math/BSplines/MolecularSpline.h +++ b/src/Utils/Utils/Math/BSplines/MolecularSpline.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -63,4 +63,4 @@ inline const BSpline& MolecularSpline::getBSpline() const { } // namespace Utils } // namespace Scine -#endif // BSPLINES_MOLECULARSPLINE_H \ No newline at end of file +#endif // BSPLINES_MOLECULARSPLINE_H diff --git a/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.cpp b/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.cpp index f76653a..db42246 100644 --- a/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.cpp +++ b/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -187,6 +187,7 @@ TrajectorySpline ReactionProfileInterpolation::spline(unsigned int nInterpolatio TrajectorySpline fullSpline(this->_start->getElements(), distances, this->_data); // Evenly interpolate start -> end + int compressedTSPosition = -1; Eigen::VectorXd compressedKnots(nInterpolationPoints); compressedKnots[0] = 0.0; compressedKnots[nInterpolationPoints - 1] = 1.0; @@ -198,6 +199,7 @@ TrajectorySpline ReactionProfileInterpolation::spline(unsigned int nInterpolatio for (unsigned int i = 0; i < nInterpolationPoints - 2; i++) { if (compressedKnots[i + off] + interval >= tsPosition && tsPosition >= compressedKnots[i + off]) { compressedKnots[i + 1] = tsPosition; + compressedTSPosition = i + 1; off = 1; compressedKnots[i + 1 + off] = compressedKnots[i] + interval; } @@ -217,13 +219,18 @@ TrajectorySpline ReactionProfileInterpolation::spline(unsigned int nInterpolatio // Interpolate compressed data from full spline Eigen::MatrixXd compressedData(nInterpolationPoints, this->_data.cols()); for (unsigned int i = 0; i < nInterpolationPoints; i++) { - auto interpolated = fullSpline.evaluate(compressedKnots[i], degree); - auto positions = std::get<1>(interpolated).getPositions(); - Eigen::VectorXd dataVector(this->_data.cols()); - dataVector[0] = std::get<0>(interpolated); - Eigen::VectorXd posVector = Eigen::Map(positions.data(), this->_data.cols() - 1); - dataVector.segment(1, this->_data.cols() - 1) = posVector; - compressedData.row(i) = dataVector; + if (int(i) == compressedTSPosition) { + compressedData.row(i) = this->_data.row((*_tsIdx)); + } + else { + Eigen::VectorXd dataVector(this->_data.cols()); + auto interpolated = fullSpline.evaluate(compressedKnots[i], degree); + auto positions = std::get<1>(interpolated).getPositions(); + dataVector[0] = std::get<0>(interpolated); + Eigen::VectorXd posVector = Eigen::Map(positions.data(), this->_data.cols() - 1); + dataVector.segment(1, this->_data.cols() - 1) = posVector; + compressedData.row(i) = dataVector; + } } return TrajectorySpline(this->_start->getElements(), compressedKnots, compressedData, diff --git a/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.h b/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.h index 1fdd20e..2d5224f 100644 --- a/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.h +++ b/src/Utils/Utils/Math/BSplines/ReactionProfileInterpolation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Splitter.cpp b/src/Utils/Utils/Math/BSplines/Splitter.cpp index 3b291c7..ff847ab 100644 --- a/src/Utils/Utils/Math/BSplines/Splitter.cpp +++ b/src/Utils/Utils/Math/BSplines/Splitter.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/BSplines/Splitter.h b/src/Utils/Utils/Math/BSplines/Splitter.h index 4ea28aa..3930c8f 100644 --- a/src/Utils/Utils/Math/BSplines/Splitter.h +++ b/src/Utils/Utils/Math/BSplines/Splitter.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/DerivOrderEnum.h b/src/Utils/Utils/Math/DerivOrderEnum.h index 6e671df..01fb28d 100644 --- a/src/Utils/Utils/Math/DerivOrderEnum.h +++ b/src/Utils/Utils/Math/DerivOrderEnum.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/FullSecondDerivativeCollection.h b/src/Utils/Utils/Math/FullSecondDerivativeCollection.h index 10876b7..83e39a4 100644 --- a/src/Utils/Utils/Math/FullSecondDerivativeCollection.h +++ b/src/Utils/Utils/Math/FullSecondDerivativeCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.cpp index a9a789a..8d75c5a 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "DavidsonDiagonalizer.h" diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.h b/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.h index afe59f2..27bafba 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_NONORTHOGONALDAVIDSON_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/DiagonalizerSettings.h b/src/Utils/Utils/Math/IterativeDiagonalizer/DiagonalizerSettings.h index b2c8496..ce9220b 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/DiagonalizerSettings.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/DiagonalizerSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_DAVIDSONSETTINGS_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.cpp index 6f0eaec..89eb30e 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "IndirectPreconditionerEvaluator.h" diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.h b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.h index 5eef4ac..9383911 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectPreconditionerEvaluator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.cpp index 6183817..e4f9747 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.h b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.h index 6c07332..b557d16 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IndirectSigmaVectorEvaluator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_INDIRECTSIGMAVECTOREVALUATOR_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.cpp index 14a4886..d8ef827 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.h b/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.h index 53091c2..35aae77 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/IterativeDiagonalizer.h @@ -1,7 +1,7 @@ /** * @file IterativeDiagonalizer.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_ITERATIVEDIAGONALIZER_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.cpp index 7457d83..ba0e8e1 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "KrylovDiagonalizer.h" diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.h b/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.h index 3eedba7..13b86d3 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/KrylovDiagonalizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_DAVIDSONDIAGONALIZER_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/PreconditionerEvaluator.h b/src/Utils/Utils/Math/IterativeDiagonalizer/PreconditionerEvaluator.h index d5e2adf..0711eed 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/PreconditionerEvaluator.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/PreconditionerEvaluator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_PRECONDITIONEREVALUATOR_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h b/src/Utils/Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h index ec67caf..8b056af 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SIGMAVECTOREVALUATOR_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h b/src/Utils/Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h index 94431f4..dbb1608 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h @@ -1,7 +1,7 @@ /** * @file EigenPairs.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_EIGENPAIRS_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.cpp b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.cpp index bccac17..0fd1269 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.cpp +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.h b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.h index 9741acf..5426530 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceCollapser.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SUBSPACECOLLAPSER_H diff --git a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceOrthogonalizer.h b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceOrthogonalizer.h index f57c675..de233d5 100644 --- a/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceOrthogonalizer.h +++ b/src/Utils/Utils/Math/IterativeDiagonalizer/SubspaceOrthogonalizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SUBSPACEORTHOGONALIZER_H diff --git a/src/Utils/Utils/Math/LinearSumAssignment.cpp b/src/Utils/Utils/Math/LinearSumAssignment.cpp index e7b6e03..f5316b4 100644 --- a/src/Utils/Utils/Math/LinearSumAssignment.cpp +++ b/src/Utils/Utils/Math/LinearSumAssignment.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/LinearSumAssignment.h b/src/Utils/Utils/Math/LinearSumAssignment.h index 8b0e9c8..bf33782 100644 --- a/src/Utils/Utils/Math/LinearSumAssignment.h +++ b/src/Utils/Utils/Math/LinearSumAssignment.h @@ -1,7 +1,7 @@ /** * @file LinearSumAssignment.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.cpp b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.cpp index 4cade79..0e14aee 100644 --- a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.cpp +++ b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.h b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.h index 7a05620..79309de 100644 --- a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.h +++ b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/AtomicForcesManager.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.cpp b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.cpp index 9fb26ba..940b783 100644 --- a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.cpp +++ b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.h b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.h index f41fbb2..7b53c95 100644 --- a/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.h +++ b/src/Utils/Utils/Math/MachineLearning/ChemicalRepresentations/CoulombMatrix.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/CrossValidation.cpp b/src/Utils/Utils/Math/MachineLearning/CrossValidation.cpp index da5ad78..5157c54 100644 --- a/src/Utils/Utils/Math/MachineLearning/CrossValidation.cpp +++ b/src/Utils/Utils/Math/MachineLearning/CrossValidation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/CrossValidation.h b/src/Utils/Utils/Math/MachineLearning/CrossValidation.h index ede2622..024a125 100644 --- a/src/Utils/Utils/Math/MachineLearning/CrossValidation.h +++ b/src/Utils/Utils/Math/MachineLearning/CrossValidation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Kernels.h b/src/Utils/Utils/Math/MachineLearning/Kernels.h index 0f220f7..b04c99c 100644 --- a/src/Utils/Utils/Math/MachineLearning/Kernels.h +++ b/src/Utils/Utils/Math/MachineLearning/Kernels.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.cpp b/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.cpp index bf88f6e..5ccd3ea 100644 --- a/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.cpp +++ b/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -29,4 +29,4 @@ PcaContainer PrincipalComponentAnalysis::calculate(int numComponents) const { } // namespace MachineLearning } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.h b/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.h index 72ed8bd..1a0e669 100644 --- a/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.h +++ b/src/Utils/Utils/Math/MachineLearning/PrincipalComponentAnalysis.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.cpp b/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.cpp index e369289..7e4ec10 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.cpp +++ b/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.h b/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.h index e5f57d9..9af7de4 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.h +++ b/src/Utils/Utils/Math/MachineLearning/Regression/GaussianProcessRegression.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.cpp b/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.cpp index dd8274a..3f45fb6 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.cpp +++ b/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.h b/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.h index 401584e..e9a321d 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.h +++ b/src/Utils/Utils/Math/MachineLearning/Regression/KernelRidgeRegression.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/RegressionModel.h b/src/Utils/Utils/Math/MachineLearning/Regression/RegressionModel.h index c167e73..7aa1918 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/RegressionModel.h +++ b/src/Utils/Utils/Math/MachineLearning/Regression/RegressionModel.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/MachineLearning/Regression/RegressionSettings.h b/src/Utils/Utils/Math/MachineLearning/Regression/RegressionSettings.h index d15962f..3eb29b0 100644 --- a/src/Utils/Utils/Math/MachineLearning/Regression/RegressionSettings.h +++ b/src/Utils/Utils/Math/MachineLearning/Regression/RegressionSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_MLREGRESSIONSETTINGS_H diff --git a/src/Utils/Utils/Math/MathUtils.h b/src/Utils/Utils/Math/MathUtils.h index 1de40b4..2ff7cae 100644 --- a/src/Utils/Utils/Math/MathUtils.h +++ b/src/Utils/Utils/Math/MathUtils.h @@ -1,7 +1,7 @@ /** * @file MathUtils.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Math/QuaternionFit.cpp b/src/Utils/Utils/Math/QuaternionFit.cpp index 6ce0035..39b804e 100644 --- a/src/Utils/Utils/Math/QuaternionFit.cpp +++ b/src/Utils/Utils/Math/QuaternionFit.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Math/QuaternionFit.h" diff --git a/src/Utils/Utils/Math/QuaternionFit.h b/src/Utils/Utils/Math/QuaternionFit.h index f593042..b9d3f76 100644 --- a/src/Utils/Utils/Math/QuaternionFit.h +++ b/src/Utils/Utils/Math/QuaternionFit.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_QUATERNIONFIT_H diff --git a/src/Utils/Utils/Math/Tensor33.h b/src/Utils/Utils/Math/Tensor33.h index 2b7f123..cb5efd7 100644 --- a/src/Utils/Utils/Math/Tensor33.h +++ b/src/Utils/Utils/Math/Tensor33.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/EulerMD.cpp b/src/Utils/Utils/MolecularDynamics/EulerMD.cpp index 588e2d2..ea2ad1a 100644 --- a/src/Utils/Utils/MolecularDynamics/EulerMD.cpp +++ b/src/Utils/Utils/MolecularDynamics/EulerMD.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/EulerMD.h b/src/Utils/Utils/MolecularDynamics/EulerMD.h index e48a38a..4283939 100644 --- a/src/Utils/Utils/MolecularDynamics/EulerMD.h +++ b/src/Utils/Utils/MolecularDynamics/EulerMD.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -41,4 +41,4 @@ class EulerMD : public MDIntegrator { } // namespace Utils } // namespace Scine -#endif // UTILS_EULERMD_H \ No newline at end of file +#endif // UTILS_EULERMD_H diff --git a/src/Utils/Utils/MolecularDynamics/LeapFrogMD.cpp b/src/Utils/Utils/MolecularDynamics/LeapFrogMD.cpp index 885f62a..59d3c3c 100644 --- a/src/Utils/Utils/MolecularDynamics/LeapFrogMD.cpp +++ b/src/Utils/Utils/MolecularDynamics/LeapFrogMD.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -30,4 +30,4 @@ Utils::DisplacementCollection LeapFrogMD::calculateDisplacements(const Utils::Gr } } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/MolecularDynamics/LeapFrogMD.h b/src/Utils/Utils/MolecularDynamics/LeapFrogMD.h index a1357e6..f8028a3 100644 --- a/src/Utils/Utils/MolecularDynamics/LeapFrogMD.h +++ b/src/Utils/Utils/MolecularDynamics/LeapFrogMD.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/MDIntegrator.cpp b/src/Utils/Utils/MolecularDynamics/MDIntegrator.cpp index 39ebb07..93aadc5 100644 --- a/src/Utils/Utils/MolecularDynamics/MDIntegrator.cpp +++ b/src/Utils/Utils/MolecularDynamics/MDIntegrator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/MDIntegrator.h b/src/Utils/Utils/MolecularDynamics/MDIntegrator.h index 2b1931e..a01698b 100644 --- a/src/Utils/Utils/MolecularDynamics/MDIntegrator.h +++ b/src/Utils/Utils/MolecularDynamics/MDIntegrator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/MolecularDynamics.cpp b/src/Utils/Utils/MolecularDynamics/MolecularDynamics.cpp index 7a1e0c4..2c4579b 100644 --- a/src/Utils/Utils/MolecularDynamics/MolecularDynamics.cpp +++ b/src/Utils/Utils/MolecularDynamics/MolecularDynamics.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/MolecularDynamics.h b/src/Utils/Utils/MolecularDynamics/MolecularDynamics.h index fa99674..6d3c561 100644 --- a/src/Utils/Utils/MolecularDynamics/MolecularDynamics.h +++ b/src/Utils/Utils/MolecularDynamics/MolecularDynamics.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/MolecularDynamicsSettings.h b/src/Utils/Utils/MolecularDynamics/MolecularDynamicsSettings.h index a169bb0..e8fbc17 100644 --- a/src/Utils/Utils/MolecularDynamics/MolecularDynamicsSettings.h +++ b/src/Utils/Utils/MolecularDynamics/MolecularDynamicsSettings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/StochasticDynamics.cpp b/src/Utils/Utils/MolecularDynamics/StochasticDynamics.cpp index 24744db..22b5f0c 100644 --- a/src/Utils/Utils/MolecularDynamics/StochasticDynamics.cpp +++ b/src/Utils/Utils/MolecularDynamics/StochasticDynamics.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularDynamics/StochasticDynamics.h b/src/Utils/Utils/MolecularDynamics/StochasticDynamics.h index 6e04dbf..4ed67af 100644 --- a/src/Utils/Utils/MolecularDynamics/StochasticDynamics.h +++ b/src/Utils/Utils/MolecularDynamics/StochasticDynamics.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -70,4 +70,4 @@ class StochasticDynamics : public MDIntegrator { } // namespace Utils } // namespace Scine -#endif // UTILS_STOCHASTICDYNAMICS_H \ No newline at end of file +#endif // UTILS_STOCHASTICDYNAMICS_H diff --git a/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.cpp b/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.cpp index 1d247ae..52b202d 100644 --- a/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.cpp +++ b/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -30,4 +30,4 @@ Utils::DisplacementCollection VelocityVerletMD::calculateDisplacements(const Uti } } // namespace Utils -} // namespace Scine \ No newline at end of file +} // namespace Scine diff --git a/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.h b/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.h index 8500ac1..e065b8f 100644 --- a/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.h +++ b/src/Utils/Utils/MolecularDynamics/VelocityVerletMD.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -45,4 +45,4 @@ class VelocityVerletMD : public MDIntegrator { } // namespace Utils } // namespace Scine -#endif // UTILS_VELOCITYVERLETMD_H \ No newline at end of file +#endif // UTILS_VELOCITYVERLETMD_H diff --git a/src/Utils/Utils/MolecularTrajectory.cpp b/src/Utils/Utils/MolecularTrajectory.cpp index 63aa3a6..761db33 100644 --- a/src/Utils/Utils/MolecularTrajectory.cpp +++ b/src/Utils/Utils/MolecularTrajectory.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/MolecularTrajectory.h b/src/Utils/Utils/MolecularTrajectory.h index 7e31f22..504557c 100644 --- a/src/Utils/Utils/MolecularTrajectory.h +++ b/src/Utils/Utils/MolecularTrajectory.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_MOLECULARTRAJECTORY_H diff --git a/src/Utils/Utils/Optimizer/ConvergenceCheck.h b/src/Utils/Utils/Optimizer/ConvergenceCheck.h index 9bd4590..7da5279 100644 --- a/src/Utils/Utils/Optimizer/ConvergenceCheck.h +++ b/src/Utils/Utils/Optimizer/ConvergenceCheck.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/Bfgs.h b/src/Utils/Utils/Optimizer/GradientBased/Bfgs.h index e08d684..a9037ab 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/Bfgs.h +++ b/src/Utils/Utils/Optimizer/GradientBased/Bfgs.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/Dimer.h b/src/Utils/Utils/Optimizer/GradientBased/Dimer.h index 733de8a..7b6d3c2 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/Dimer.h +++ b/src/Utils/Utils/Optimizer/GradientBased/Dimer.h @@ -1,13 +1,14 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_DIMER_H_ #define UTILS_DIMER_H_ +#include "Utils/MSVCCompatibility.h" #include "Utils/Optimizer/GradientBased/Gdiis.h" #include "Utils/Optimizer/GradientBased/GradientBasedCheck.h" #include "Utils/Optimizer/Optimizer.h" diff --git a/src/Utils/Utils/Optimizer/GradientBased/Gdiis.h b/src/Utils/Utils/Optimizer/GradientBased/Gdiis.h index bca754a..9cf72de 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/Gdiis.h +++ b/src/Utils/Utils/Optimizer/GradientBased/Gdiis.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.cpp b/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.cpp index 232fb8c..7f2ed6f 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.cpp +++ b/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.h b/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.h index 351d94a..146927b 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.h +++ b/src/Utils/Utils/Optimizer/GradientBased/GradientBasedCheck.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/Lbfgs.h b/src/Utils/Utils/Optimizer/GradientBased/Lbfgs.h index 364d666..aea6054 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/Lbfgs.h +++ b/src/Utils/Utils/Optimizer/GradientBased/Lbfgs.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/GradientBased/SteepestDescent.h b/src/Utils/Utils/Optimizer/GradientBased/SteepestDescent.h index 9bb591b..8141ba2 100644 --- a/src/Utils/Utils/Optimizer/GradientBased/SteepestDescent.h +++ b/src/Utils/Utils/Optimizer/GradientBased/SteepestDescent.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/HessianBased/Bofill.h b/src/Utils/Utils/Optimizer/HessianBased/Bofill.h index 278dad7..99cb833 100644 --- a/src/Utils/Utils/Optimizer/HessianBased/Bofill.h +++ b/src/Utils/Utils/Optimizer/HessianBased/Bofill.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -72,8 +72,8 @@ class Bofill : public Optimizer { Eigen::VectorXd gOld(gradients); bool stop = false; while (!stop) { - _cycle++; bool alreadyCalculatedThisCycle = false; + _cycle++; Eigen::VectorXd steps; try { steps = modeMaximizationWithHessian(gradients, hessian, modeToFollow); diff --git a/src/Utils/Utils/Optimizer/HessianBased/EigenvectorFollowing.h b/src/Utils/Utils/Optimizer/HessianBased/EigenvectorFollowing.h index aa61e1a..01b6079 100644 --- a/src/Utils/Utils/Optimizer/HessianBased/EigenvectorFollowing.h +++ b/src/Utils/Utils/Optimizer/HessianBased/EigenvectorFollowing.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/HessianBased/NewtonRaphson.h b/src/Utils/Utils/Optimizer/HessianBased/NewtonRaphson.h index f1b30bd..2090c1b 100644 --- a/src/Utils/Utils/Optimizer/HessianBased/NewtonRaphson.h +++ b/src/Utils/Utils/Optimizer/HessianBased/NewtonRaphson.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.cpp b/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.cpp index c764ac5..6b2abd8 100644 --- a/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.cpp +++ b/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.h b/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.h index 0346edc..18b68ca 100644 --- a/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.h +++ b/src/Utils/Utils/Optimizer/LeastSquares/LevenbergMarquardt.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/LeastSquares/UpdateFunctionManagerBase.h b/src/Utils/Utils/Optimizer/LeastSquares/UpdateFunctionManagerBase.h index b71005b..c853a79 100644 --- a/src/Utils/Utils/Optimizer/LeastSquares/UpdateFunctionManagerBase.h +++ b/src/Utils/Utils/Optimizer/LeastSquares/UpdateFunctionManagerBase.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Optimizer/Optimizer.h b/src/Utils/Utils/Optimizer/Optimizer.h index 247edb9..42692db 100644 --- a/src/Utils/Utils/Optimizer/Optimizer.h +++ b/src/Utils/Utils/Optimizer/Optimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -64,6 +64,10 @@ class Optimizer { void addObserver(std::function function) { _observers.push_back(std::move(function)); } + + std::vector> getObservers() const { + return _observers; + } /** * @brief Clear all existing observer functions. * diff --git a/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.cpp b/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.cpp index fd29f5f..d6e0c73 100644 --- a/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.cpp +++ b/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "ChargeModel5.h" diff --git a/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.h b/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.h index 62bf2de..efb4888 100644 --- a/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.h +++ b/src/Utils/Utils/Properties/AtomicCharges/ChargeModel5.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_CHARGEMODEL5_H diff --git a/src/Utils/Utils/Properties/Reactivity/ConceptualDft.cpp b/src/Utils/Utils/Properties/Reactivity/ConceptualDft.cpp index 6bc072b..4cbccea 100644 --- a/src/Utils/Utils/Properties/Reactivity/ConceptualDft.cpp +++ b/src/Utils/Utils/Properties/Reactivity/ConceptualDft.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Properties/Reactivity/ConceptualDft.h b/src/Utils/Utils/Properties/Reactivity/ConceptualDft.h index ad95ead..4e79dd7 100644 --- a/src/Utils/Utils/Properties/Reactivity/ConceptualDft.h +++ b/src/Utils/Utils/Properties/Reactivity/ConceptualDft.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.cpp b/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.cpp index f07e555..7d8ea8e 100644 --- a/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.cpp +++ b/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.h b/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.h index 25cf30f..5a7dcf7 100644 --- a/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.h +++ b/src/Utils/Utils/Properties/Thermochemistry/ThermochemistryCalculator.h @@ -1,7 +1,7 @@ /** * @file ThermochemistryContainer.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Pybind.h b/src/Utils/Utils/Pybind.h index 4d585bf..1fedb24 100644 --- a/src/Utils/Utils/Pybind.h +++ b/src/Utils/Utils/Pybind.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.cpp index 74bfb4e..f66681f 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.h index e112184..38ae11d 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/ChargeSimple.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.cpp index f197872..c2bfc8a 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h index cb337d6..c4c3aae 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.cpp index fe900b7..01b2a8c 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.h index 89dc101..0cd786b 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/DiisError.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.cpp index 5fecfce..fbbd126 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -9,7 +9,6 @@ #include #include #include -#include #include namespace Scine { diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.h index c3531a7..f0f6fe1 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ecqpp.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -53,4 +53,4 @@ class Ecqpp { } // namespace Utils } // namespace Scine -#endif // UTILS_EDIIS_ECQPP_H \ No newline at end of file +#endif // UTILS_EDIIS_ECQPP_H diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.cpp index 576167d..112dd76 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.cpp @@ -1,14 +1,13 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Ediis.h" #include "EdiisCoefficientOptimizer.h" #include -#include namespace Scine { namespace Utils { diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.h index 3615497..7d02fae 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/Ediis.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -52,4 +52,4 @@ class Ediis { } // namespace Utils } // namespace Scine -#endif // UTILS_EDIIS_H \ No newline at end of file +#endif // UTILS_EDIIS_H diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.cpp index 3175559..7a73581 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.h index cd60f3d..25759d9 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisCoefficientOptimizer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -35,4 +35,4 @@ class EdiisCoefficientOptimizer { } // namespace Utils } // namespace Scine -#endif // UTILS_EDIISCOEFFICIENTOPTIMIZER_H \ No newline at end of file +#endif // UTILS_EDIISCOEFFICIENTOPTIMIZER_H diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.cpp index 5f92d36..22709f0 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.h index 9a6f22d..f85dca0 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisDiisModifier.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.cpp index 4ab5676..92926cb 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.cpp @@ -1,14 +1,13 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "EdiisModifier.h" #include #include -#include namespace Scine { namespace Utils { diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.h index fb6e4ae..bdee48a 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/EdiisModifier.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.cpp index 28e92c0..bed23a0 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.h index f8861f6..56c1a31 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiis.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -65,4 +65,4 @@ class FockDiis { } // namespace Utils } // namespace Scine -#endif // UTILS_FOCKDIIS_H \ No newline at end of file +#endif // UTILS_FOCKDIIS_H diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.cpp index 484818b..2c5be10 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.h index 7297fcd..6cd2c34 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockDiisModifier.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.cpp b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.cpp index ce7320d..ddfe9cf 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.cpp +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.h b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.h index 919b30a..6e396b9 100644 --- a/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.h +++ b/src/Utils/Utils/Scf/ConvergenceAccelerators/FockSimple.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.cpp b/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.cpp index 2a61b64..b79a316 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.h b/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.h index 89def19..8cd7f79 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.h +++ b/src/Utils/Utils/Scf/LcaoUtils/AufbauPrincipleOccupationGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.cpp b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.cpp index d62edac..0b1f22b 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.h b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.h index 71ea35a..162ea1d 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.h +++ b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixBuilder.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.cpp b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.cpp index c9d0846..51d53dc 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.h b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.h index ffd868c..7760989 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.h +++ b/src/Utils/Utils/Scf/LcaoUtils/DensityMatrixGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -38,4 +38,4 @@ class DensityMatrixGenerator { } // namespace Utils } // namespace Scine -#endif // UTILS_DENSITYMATRIXGENERATOR_H \ No newline at end of file +#endif // UTILS_DENSITYMATRIXGENERATOR_H diff --git a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.cpp b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.cpp index ced98e5..6d239f5 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.h b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.h index 78a4a3a..d03e5fc 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.h +++ b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.cpp b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.cpp index 6c0f58e..517d2b2 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.h b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.h index 3aeb480..18a656a 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.h +++ b/src/Utils/Utils/Scf/LcaoUtils/ElectronicOccupationGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.cpp b/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.cpp index 55c62a0..955743c 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.h b/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.h index deac482..168fd8d 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.h +++ b/src/Utils/Utils/Scf/LcaoUtils/EnergyWeightedDensityMatrixBuilder.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.cpp b/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.cpp index 5f7553b..b1b7f52 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.h b/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.h index 228b8db..ab076ea 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.h +++ b/src/Utils/Utils/Scf/LcaoUtils/HFWaveFunctionOverlap.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -40,4 +40,4 @@ class HFWaveFunctionOverlap { } // namespace Utils } // namespace Scine -#endif // LcaoUtils_HFWAVEFUNCTIONOVERLAP_H \ No newline at end of file +#endif // LcaoUtils_HFWAVEFUNCTIONOVERLAP_H diff --git a/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.cpp b/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.cpp index cb59e76..c1d6433 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.h b/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.h index 6a262b9..77acc35 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.h +++ b/src/Utils/Utils/Scf/LcaoUtils/HomoLumoGapCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.cpp b/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.cpp index 080a819..8d98d52 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -22,7 +22,6 @@ #include #include #include -#include namespace Scine { namespace Utils { diff --git a/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.h b/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.h index b576e7e..146193b 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.h +++ b/src/Utils/Utils/Scf/LcaoUtils/LcaoUtils.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.cpp b/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.cpp index 9177b10..668c21a 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.cpp +++ b/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.h b/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.h index ce4ff2c..087ae20 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.h +++ b/src/Utils/Utils/Scf/LcaoUtils/MolecularOrbitalsManipulation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -86,4 +86,4 @@ class MolecularOrbitalsManipulation { } // namespace Utils } // namespace Scine -#endif // UTILS_MOLECULARORBITALSORBITALSMANIPULATION_H \ No newline at end of file +#endif // UTILS_MOLECULARORBITALSORBITALSMANIPULATION_H diff --git a/src/Utils/Utils/Scf/LcaoUtils/SpinContamination.h b/src/Utils/Utils/Scf/LcaoUtils/SpinContamination.h index 1fd3d86..4dc1784 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/SpinContamination.h +++ b/src/Utils/Utils/Scf/LcaoUtils/SpinContamination.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/LcaoUtils/SpinMode.h b/src/Utils/Utils/Scf/LcaoUtils/SpinMode.h index 30b5ea6..4df0eb8 100644 --- a/src/Utils/Utils/Scf/LcaoUtils/SpinMode.h +++ b/src/Utils/Utils/Scf/LcaoUtils/SpinMode.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodExceptions.h b/src/Utils/Utils/Scf/MethodExceptions.h index ca03c1e..a220fb7 100644 --- a/src/Utils/Utils/Scf/MethodExceptions.h +++ b/src/Utils/Utils/Scf/MethodExceptions.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/AdditiveElectronicContribution.h b/src/Utils/Utils/Scf/MethodInterfaces/AdditiveElectronicContribution.h index e5d8fe2..cf6c892 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/AdditiveElectronicContribution.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/AdditiveElectronicContribution.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_ADDITIVEELECTRONICCONTRIBUTION_H diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.cpp b/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.cpp index c3616d3..f75ff27 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.cpp @@ -1,13 +1,12 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "ConvergenceChecker.h" #include "ScfMethod.h" -#include namespace Scine { namespace Utils { diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.h b/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.h index aaee5c2..e911bd4 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ConvergenceChecker.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/DensityMatrixGuessCalculator.h b/src/Utils/Utils/Scf/MethodInterfaces/DensityMatrixGuessCalculator.h index c296622..985d06b 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/DensityMatrixGuessCalculator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/DensityMatrixGuessCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ElectronicContributionCalculator.h b/src/Utils/Utils/Scf/MethodInterfaces/ElectronicContributionCalculator.h index 6086635..6855431 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ElectronicContributionCalculator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ElectronicContributionCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ElectronicEnergyCalculator.h b/src/Utils/Utils/Scf/MethodInterfaces/ElectronicEnergyCalculator.h index db3091c..62d65a5 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ElectronicEnergyCalculator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ElectronicEnergyCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.cpp b/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.cpp index ecf5bba..c201557 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.h b/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.h index f9396ef..ae94584 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/LcaoMethod.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/OverlapCalculator.h b/src/Utils/Utils/Scf/MethodInterfaces/OverlapCalculator.h index fb256ff..0c908bd 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/OverlapCalculator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/OverlapCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.cpp b/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.cpp index fe0ec7d..3dd648d 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.cpp @@ -1,7 +1,7 @@ /** * @file RepulsionCalculator.cpp * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.h b/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.h index 9aace08..b6d9e5d 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/RepulsionCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.cpp b/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.cpp index 11380ef..5068692 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.h b/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.h index f67b3fc..4bc795c 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ScfConvergenceAccelerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -39,4 +39,4 @@ class ScfConvergenceAccelerator { } // namespace Utils } // namespace Scine -#endif // UTILS_SCFCONVERGENCEACCELERATOR_H \ No newline at end of file +#endif // UTILS_SCFCONVERGENCEACCELERATOR_H diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.cpp b/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.cpp index 505e462..ec512bd 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.h b/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.h index 9c1421f..48bfe6d 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ScfMethod.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/ScfModifier.h b/src/Utils/Utils/Scf/MethodInterfaces/ScfModifier.h index 114d348..40a1644 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/ScfModifier.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/ScfModifier.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.cpp b/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.cpp index 51cbce3..c430854 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.cpp +++ b/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.h b/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.h index 629dfdc..d588f66 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/SinglePointMethod.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/MethodInterfaces/StructureDependentInitializer.h b/src/Utils/Utils/Scf/MethodInterfaces/StructureDependentInitializer.h index 127f674..c78e34c 100644 --- a/src/Utils/Utils/Scf/MethodInterfaces/StructureDependentInitializer.h +++ b/src/Utils/Utils/Scf/MethodInterfaces/StructureDependentInitializer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.cpp b/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.cpp index d1fb700..d08c64f 100644 --- a/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.cpp +++ b/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.h b/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.h index 6c92cc9..a762f23 100644 --- a/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.h +++ b/src/Utils/Utils/Scf/OrbitalPerturbation/RandomOrbitalMixer.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Scf/OrbitalPerturbation/UniqueRandomNumbersGenerator.h b/src/Utils/Utils/Scf/OrbitalPerturbation/UniqueRandomNumbersGenerator.h index f0d8347..95781cf 100644 --- a/src/Utils/Utils/Scf/OrbitalPerturbation/UniqueRandomNumbersGenerator.h +++ b/src/Utils/Utils/Scf/OrbitalPerturbation/UniqueRandomNumbersGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Settings.cpp b/src/Utils/Utils/Settings.cpp index 4b6e8ce..91edba6 100644 --- a/src/Utils/Utils/Settings.cpp +++ b/src/Utils/Utils/Settings.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Settings.h b/src/Utils/Utils/Settings.h index 8ba8140..8cb4bd0 100644 --- a/src/Utils/Utils/Settings.h +++ b/src/Utils/Utils/Settings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Solvation/ImplicitSolvation.h b/src/Utils/Utils/Solvation/ImplicitSolvation.h index 4c820de..ffecd67 100644 --- a/src/Utils/Utils/Solvation/ImplicitSolvation.h +++ b/src/Utils/Utils/Solvation/ImplicitSolvation.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_IMPLICIT_SOLVATION_H_ diff --git a/src/Utils/Utils/Solvation/MolecularSurface.cpp b/src/Utils/Utils/Solvation/MolecularSurface.cpp index f271fad..559a0b3 100644 --- a/src/Utils/Utils/Solvation/MolecularSurface.cpp +++ b/src/Utils/Utils/Solvation/MolecularSurface.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Solvation/MolecularSurface.h" diff --git a/src/Utils/Utils/Solvation/MolecularSurface.h b/src/Utils/Utils/Solvation/MolecularSurface.h index b5ffcde..86b6aed 100644 --- a/src/Utils/Utils/Solvation/MolecularSurface.h +++ b/src/Utils/Utils/Solvation/MolecularSurface.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_MOLECULARSURFACE_H diff --git a/src/Utils/Utils/Solvation/RandomIndexGenerator.cpp b/src/Utils/Utils/Solvation/RandomIndexGenerator.cpp index 92ad76c..2270183 100644 --- a/src/Utils/Utils/Solvation/RandomIndexGenerator.cpp +++ b/src/Utils/Utils/Solvation/RandomIndexGenerator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Solvation/RandomIndexGenerator.h b/src/Utils/Utils/Solvation/RandomIndexGenerator.h index a7138e4..b4f57df 100644 --- a/src/Utils/Utils/Solvation/RandomIndexGenerator.h +++ b/src/Utils/Utils/Solvation/RandomIndexGenerator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_RANDOMINDEXGENERATOR_H diff --git a/src/Utils/Utils/Solvation/SoluteSolventComplex.cpp b/src/Utils/Utils/Solvation/SoluteSolventComplex.cpp index 2b465b6..32bb9bd 100644 --- a/src/Utils/Utils/Solvation/SoluteSolventComplex.cpp +++ b/src/Utils/Utils/Solvation/SoluteSolventComplex.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/Solvation/SoluteSolventComplex.h b/src/Utils/Utils/Solvation/SoluteSolventComplex.h index 7f85bdb..bebe750 100644 --- a/src/Utils/Utils/Solvation/SoluteSolventComplex.h +++ b/src/Utils/Utils/Solvation/SoluteSolventComplex.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SOLUTESOLVENTCOMPLEX_H diff --git a/src/Utils/Utils/Solvation/SurfaceSite.cpp b/src/Utils/Utils/Solvation/SurfaceSite.cpp index e1d7b38..af3186d 100644 --- a/src/Utils/Utils/Solvation/SurfaceSite.cpp +++ b/src/Utils/Utils/Solvation/SurfaceSite.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Solvation/SurfaceSite.h" diff --git a/src/Utils/Utils/Solvation/SurfaceSite.h b/src/Utils/Utils/Solvation/SurfaceSite.h index acc5eaa..84c5c7d 100644 --- a/src/Utils/Utils/Solvation/SurfaceSite.h +++ b/src/Utils/Utils/Solvation/SurfaceSite.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILSOS_SURFACESITE_H diff --git a/src/Utils/Utils/Strings.h b/src/Utils/Utils/Strings.h index 5ab21af..19385c7 100644 --- a/src/Utils/Utils/Strings.h +++ b/src/Utils/Utils/Strings.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -9,15 +9,44 @@ #define INCLUDE_UTILS_STRINGS_H #include +#include #include namespace Scine { namespace Utils { +/** + * @brief Compares two strings case insensitive + * @param a The first string + * @param b The second string + * @return Whether they are equal + */ static bool caseInsensitiveEqual(const std::string& a, const std::string& b) { return std::equal(a.begin(), a.end(), b.begin(), b.end(), [](char a, char b) { return tolower(a) == tolower(b); }); } +/** + * @brief Splits a given string based on spaces into a vector and filters out any blank entries in the resulting vector + * basically a small wrapper around boost::split + * @param line The string to be split + * @return The vector of strings in the line, no entry can be an blank space + */ +static std::vector splitOnSpaceWithoutResultingSpace(const std::string& line) { + std::vector lineSplitted; + boost::split(lineSplitted, line, boost::is_any_of(" "), boost::token_compress_on); + std::vector strippedResult; + for (const auto& value : lineSplitted) { + if (value.find_first_of(' ') == std::string::npos && !value.empty()) { + strippedResult.push_back(value); + } + else if (std::any_of(value.begin(), value.end(), [](const char v) { return v != ' '; })) { + // entry in boost split result includes a space, but also a char that is not a space, something went wrong + throw std::runtime_error("Boost split gave the split entry '" + value + "', which is not a valid result"); + } + } + return strippedResult; +} + } // namespace Utils } // namespace Scine diff --git a/src/Utils/Utils/Technical/CloneInterface.h b/src/Utils/Utils/Technical/CloneInterface.h index 1fb2911..999e700 100644 --- a/src/Utils/Utils/Technical/CloneInterface.h +++ b/src/Utils/Utils/Technical/CloneInterface.h @@ -1,7 +1,7 @@ /** * @file CloneInterface.h * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_CLONEINTERFACE_H diff --git a/src/Utils/Utils/Technical/ScopedLocale.cpp b/src/Utils/Utils/Technical/ScopedLocale.cpp index 507f15b..f75a300 100644 --- a/src/Utils/Utils/Technical/ScopedLocale.cpp +++ b/src/Utils/Utils/Technical/ScopedLocale.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "Utils/Technical/ScopedLocale.h" diff --git a/src/Utils/Utils/Technical/ScopedLocale.h b/src/Utils/Utils/Technical/ScopedLocale.h index 467c940..ffac697 100644 --- a/src/Utils/Utils/Technical/ScopedLocale.h +++ b/src/Utils/Utils/Technical/ScopedLocale.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_SCOPEDLOCALE_H_ diff --git a/src/Utils/Utils/Technical/SpgInterface.cpp b/src/Utils/Utils/Technical/SpgInterface.cpp index 3ef9bdf..c717149 100644 --- a/src/Utils/Utils/Technical/SpgInterface.cpp +++ b/src/Utils/Utils/Technical/SpgInterface.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "SpgInterface.h" diff --git a/src/Utils/Utils/Technical/SpgInterface.h b/src/Utils/Utils/Technical/SpgInterface.h index 55ea600..6d4206d 100644 --- a/src/Utils/Utils/Technical/SpgInterface.h +++ b/src/Utils/Utils/Technical/SpgInterface.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_SPGINTERFACE_H_ diff --git a/src/Utils/Utils/Technical/StrongType.h b/src/Utils/Utils/Technical/StrongType.h index 485cdcc..03ca78c 100644 --- a/src/Utils/Utils/Technical/StrongType.h +++ b/src/Utils/Utils/Technical/StrongType.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_STRONGTYPE_H_ diff --git a/src/Utils/Utils/Technical/UniqueIdentifier.cpp b/src/Utils/Utils/Technical/UniqueIdentifier.cpp index 6098ee7..3febccb 100644 --- a/src/Utils/Utils/Technical/UniqueIdentifier.cpp +++ b/src/Utils/Utils/Technical/UniqueIdentifier.cpp @@ -2,7 +2,7 @@ * @file * @brief A file containing definitions of classes that are just different names * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #include "UniqueIdentifier.h" diff --git a/src/Utils/Utils/Technical/UniqueIdentifier.h b/src/Utils/Utils/Technical/UniqueIdentifier.h index 4d40778..8c208b9 100644 --- a/src/Utils/Utils/Technical/UniqueIdentifier.h +++ b/src/Utils/Utils/Technical/UniqueIdentifier.h @@ -2,7 +2,7 @@ * @file * @brief A file containing definitions of classes that are just different names * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_UNIQUEIDENTIFIER_H diff --git a/src/Utils/Utils/TimeDependent/TransitionDipoleCalculator.h b/src/Utils/Utils/TimeDependent/TransitionDipoleCalculator.h index 055f0e1..09707f6 100644 --- a/src/Utils/Utils/TimeDependent/TransitionDipoleCalculator.h +++ b/src/Utils/Utils/TimeDependent/TransitionDipoleCalculator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_TRANSITIONDIPOLECALCULATOR_H diff --git a/src/Utils/Utils/Typenames.h b/src/Utils/Utils/Typenames.h index 44293ec..3e6bae6 100644 --- a/src/Utils/Utils/Typenames.h +++ b/src/Utils/Utils/Typenames.h @@ -2,7 +2,7 @@ * @file * @brief A file containing definitions of classes that are just different names * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UTILS_TYPENAMES_H_ @@ -33,6 +33,18 @@ using DisplacementCollection = Eigen::Matrix; +/** + * @class Scine::Utils::ElementTypeCollection Typenames.h + * @brief Another name for an std::pair>. + */ +using ResidueInformation = std::tuple; + +/** + * @class Scine::Utils::ElementTypeCollection Typenames.h + * @brief Another name for an std::vector. + */ +using ResidueCollection = std::vector; + /** * @class Scine::Utils::Gradient Typenames.h * @brief Another name for an Eigen::RowVector3d . diff --git a/src/Utils/Utils/UniversalSettings/BoolDescriptor.h b/src/Utils/Utils/UniversalSettings/BoolDescriptor.h index 88e2b39..edbfed2 100644 --- a/src/Utils/Utils/UniversalSettings/BoolDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/BoolDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_BOOLDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/CollectionListDescriptor.h b/src/Utils/Utils/UniversalSettings/CollectionListDescriptor.h index 18a9e03..4a3669d 100644 --- a/src/Utils/Utils/UniversalSettings/CollectionListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/CollectionListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_COLLECTIONLISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/DescriptorCollection.cpp b/src/Utils/Utils/UniversalSettings/DescriptorCollection.cpp index 415dd26..b7f47f2 100644 --- a/src/Utils/Utils/UniversalSettings/DescriptorCollection.cpp +++ b/src/Utils/Utils/UniversalSettings/DescriptorCollection.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/DescriptorCollection.h b/src/Utils/Utils/UniversalSettings/DescriptorCollection.h index 4e0a6a5..21191a4 100644 --- a/src/Utils/Utils/UniversalSettings/DescriptorCollection.h +++ b/src/Utils/Utils/UniversalSettings/DescriptorCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_DESCRIPTORCOLLECTION_H diff --git a/src/Utils/Utils/UniversalSettings/DirectoryDescriptor.h b/src/Utils/Utils/UniversalSettings/DirectoryDescriptor.h index b4d1fe3..1d6d517 100644 --- a/src/Utils/Utils/UniversalSettings/DirectoryDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/DirectoryDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_DIRECTORYDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/DoubleDescriptor.h b/src/Utils/Utils/UniversalSettings/DoubleDescriptor.h index 836b8fa..0bed277 100644 --- a/src/Utils/Utils/UniversalSettings/DoubleDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/DoubleDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_DOUBLEDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/DoubleListDescriptor.h b/src/Utils/Utils/UniversalSettings/DoubleListDescriptor.h index c1559d1..6165b40 100644 --- a/src/Utils/Utils/UniversalSettings/DoubleListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/DoubleListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_DOUBLELISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/Exceptions.h b/src/Utils/Utils/UniversalSettings/Exceptions.h index bf8e78f..be6f884 100644 --- a/src/Utils/Utils/UniversalSettings/Exceptions.h +++ b/src/Utils/Utils/UniversalSettings/Exceptions.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_EXCEPTIONS_H diff --git a/src/Utils/Utils/UniversalSettings/FileDescriptor.h b/src/Utils/Utils/UniversalSettings/FileDescriptor.h index daacea6..3b94eea 100644 --- a/src/Utils/Utils/UniversalSettings/FileDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/FileDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_FILEDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/GenericDescriptor.cpp b/src/Utils/Utils/UniversalSettings/GenericDescriptor.cpp index 7ea815f..a28caa0 100644 --- a/src/Utils/Utils/UniversalSettings/GenericDescriptor.cpp +++ b/src/Utils/Utils/UniversalSettings/GenericDescriptor.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/GenericDescriptor.h b/src/Utils/Utils/UniversalSettings/GenericDescriptor.h index 7556d86..f9aa878 100644 --- a/src/Utils/Utils/UniversalSettings/GenericDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/GenericDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_GENERICDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.cpp b/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.cpp index f947dec..49b4892 100644 --- a/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.cpp +++ b/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.h b/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.h index 146decd..27a222f 100644 --- a/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.h +++ b/src/Utils/Utils/UniversalSettings/GenericDescriptorVariant.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/GenericInstanceEditor.h b/src/Utils/Utils/UniversalSettings/GenericInstanceEditor.h index 9906f15..a9df3a4 100644 --- a/src/Utils/Utils/UniversalSettings/GenericInstanceEditor.h +++ b/src/Utils/Utils/UniversalSettings/GenericInstanceEditor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_GENERICINSTANCEEDITOR_H diff --git a/src/Utils/Utils/UniversalSettings/GenericValue.cpp b/src/Utils/Utils/UniversalSettings/GenericValue.cpp index b680bf7..14dbd65 100644 --- a/src/Utils/Utils/UniversalSettings/GenericValue.cpp +++ b/src/Utils/Utils/UniversalSettings/GenericValue.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/GenericValue.h b/src/Utils/Utils/UniversalSettings/GenericValue.h index 5e187b3..acd9516 100644 --- a/src/Utils/Utils/UniversalSettings/GenericValue.h +++ b/src/Utils/Utils/UniversalSettings/GenericValue.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_GENERICVALUE_H diff --git a/src/Utils/Utils/UniversalSettings/GenericValueVariant.cpp b/src/Utils/Utils/UniversalSettings/GenericValueVariant.cpp index c9be8c1..414e158 100644 --- a/src/Utils/Utils/UniversalSettings/GenericValueVariant.cpp +++ b/src/Utils/Utils/UniversalSettings/GenericValueVariant.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -39,6 +39,9 @@ GenericValueMeta::Variant GenericValueMeta::convert(const GenericValue& v) { } ); // clang-format on + if (!maybeVariant.is_initialized()) { + throw InvalidValueConversionException(); + } return maybeVariant.value(); } diff --git a/src/Utils/Utils/UniversalSettings/GenericValueVariant.h b/src/Utils/Utils/UniversalSettings/GenericValueVariant.h index 8f3650d..a6aef06 100644 --- a/src/Utils/Utils/UniversalSettings/GenericValueVariant.h +++ b/src/Utils/Utils/UniversalSettings/GenericValueVariant.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/InformationOutput.cpp b/src/Utils/Utils/UniversalSettings/InformationOutput.cpp index 77b455d..f43cf8e 100644 --- a/src/Utils/Utils/UniversalSettings/InformationOutput.cpp +++ b/src/Utils/Utils/UniversalSettings/InformationOutput.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/InformationOutput.h b/src/Utils/Utils/UniversalSettings/InformationOutput.h index 9163491..5318ad8 100644 --- a/src/Utils/Utils/UniversalSettings/InformationOutput.h +++ b/src/Utils/Utils/UniversalSettings/InformationOutput.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_INFORMATIONOUTPUT_H diff --git a/src/Utils/Utils/UniversalSettings/IntDescriptor.h b/src/Utils/Utils/UniversalSettings/IntDescriptor.h index 515b907..dc7fb21 100644 --- a/src/Utils/Utils/UniversalSettings/IntDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/IntDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_INTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/IntListDescriptor.h b/src/Utils/Utils/UniversalSettings/IntListDescriptor.h index 43c206a..4b81b3b 100644 --- a/src/Utils/Utils/UniversalSettings/IntListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/IntListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_INTLISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/OptimizationSettingsNames.h b/src/Utils/Utils/UniversalSettings/OptimizationSettingsNames.h index 88c9211..c612d1f 100644 --- a/src/Utils/Utils/UniversalSettings/OptimizationSettingsNames.h +++ b/src/Utils/Utils/UniversalSettings/OptimizationSettingsNames.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/OptionListDescriptor.cpp b/src/Utils/Utils/UniversalSettings/OptionListDescriptor.cpp index 9c75d0c..6106fae 100644 --- a/src/Utils/Utils/UniversalSettings/OptionListDescriptor.cpp +++ b/src/Utils/Utils/UniversalSettings/OptionListDescriptor.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/OptionListDescriptor.h b/src/Utils/Utils/UniversalSettings/OptionListDescriptor.h index c67a541..aec3829 100644 --- a/src/Utils/Utils/UniversalSettings/OptionListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/OptionListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_OPTIONLISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.cpp b/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.cpp index ac2aac1..a8f4e8a 100644 --- a/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.cpp +++ b/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ diff --git a/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.h b/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.h index eb3287e..8a53918 100644 --- a/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/ParametrizedOptionListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_PARAMETRIZEDOPTIONLISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/ParametrizedOptionValue.h b/src/Utils/Utils/UniversalSettings/ParametrizedOptionValue.h index 04d01ab..0ed5fcd 100644 --- a/src/Utils/Utils/UniversalSettings/ParametrizedOptionValue.h +++ b/src/Utils/Utils/UniversalSettings/ParametrizedOptionValue.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_PARAMETRIZEDOPTIONVALUE_H diff --git a/src/Utils/Utils/UniversalSettings/SettingDescriptor.h b/src/Utils/Utils/UniversalSettings/SettingDescriptor.h index b328f88..38c50bf 100644 --- a/src/Utils/Utils/UniversalSettings/SettingDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/SettingDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_SETTINGDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/SettingPopulator.cpp b/src/Utils/Utils/UniversalSettings/SettingPopulator.cpp index e69cf67..e32fb90 100644 --- a/src/Utils/Utils/UniversalSettings/SettingPopulator.cpp +++ b/src/Utils/Utils/UniversalSettings/SettingPopulator.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/SettingPopulator.h b/src/Utils/Utils/UniversalSettings/SettingPopulator.h index 6ea2daf..d28f944 100644 --- a/src/Utils/Utils/UniversalSettings/SettingPopulator.h +++ b/src/Utils/Utils/UniversalSettings/SettingPopulator.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ diff --git a/src/Utils/Utils/UniversalSettings/SettingsNames.h b/src/Utils/Utils/UniversalSettings/SettingsNames.h index 14e3c3d..f4893db 100644 --- a/src/Utils/Utils/UniversalSettings/SettingsNames.h +++ b/src/Utils/Utils/UniversalSettings/SettingsNames.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ @@ -25,6 +25,7 @@ static constexpr const char* symmetryNumber = "symmetry_number"; static constexpr const char* methodParameters = "method_parameters"; static constexpr const char* NDDODipoleApproximation = "nddo_dipole"; static constexpr const char* mmCharges = "mm_charges"; +static constexpr const char* parameterFilePath = "mm_parameter_file"; // Model static constexpr const char* method = "method"; @@ -47,6 +48,12 @@ static constexpr const char* externalProgramNProcs = "external_program_nprocs"; static constexpr const char* scfDamping = "scf_damping"; +// QM/MM +static constexpr const char* qmAtomsList = "qm_atoms"; +static constexpr const char* electrostaticEmbedding = "electrostatic_embedding"; +static constexpr const char* ignoreQmOption = "ignore_qm"; +static constexpr const char* optimizeLinks = "optimize_links"; + //! @brief Struct to contain the name of the mixers available. struct ScfMixers { static constexpr const char* noMixer = "no_mixer"; diff --git a/src/Utils/Utils/UniversalSettings/StringDescriptor.h b/src/Utils/Utils/UniversalSettings/StringDescriptor.h index cf4d274..8081149 100644 --- a/src/Utils/Utils/UniversalSettings/StringDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/StringDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_STRINGDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/StringListDescriptor.h b/src/Utils/Utils/UniversalSettings/StringListDescriptor.h index 9043568..0215629 100644 --- a/src/Utils/Utils/UniversalSettings/StringListDescriptor.h +++ b/src/Utils/Utils/UniversalSettings/StringListDescriptor.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_STRINGLISTDESCRIPTOR_H diff --git a/src/Utils/Utils/UniversalSettings/ValueCollection.cpp b/src/Utils/Utils/UniversalSettings/ValueCollection.cpp index 914ecc6..559d878 100644 --- a/src/Utils/Utils/UniversalSettings/ValueCollection.cpp +++ b/src/Utils/Utils/UniversalSettings/ValueCollection.cpp @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ /* Internal Headers */ @@ -305,6 +305,10 @@ std::vector ValueCollection::getKeys() const { return keys; } +std::vector> ValueCollection::items() const { + return values_; +} + bool ValueCollection::valueExists(const std::string& name) const { return findName(name) != values_.end(); } diff --git a/src/Utils/Utils/UniversalSettings/ValueCollection.h b/src/Utils/Utils/UniversalSettings/ValueCollection.h index fe3c5d9..e5b810e 100644 --- a/src/Utils/Utils/UniversalSettings/ValueCollection.h +++ b/src/Utils/Utils/UniversalSettings/ValueCollection.h @@ -1,7 +1,7 @@ /** * @file * @copyright This code is licensed under the 3-clause BSD license.\n - * Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n + * Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.\n * See LICENSE.txt for details. */ #ifndef UNIVERSALSETTINGS_VALUECOLLECTION_H @@ -42,6 +42,7 @@ class ValueCollection { bool empty() const; std::vector getKeys() const; + Container items() const; bool valueExists(const std::string& name) const; void addGenericValue(std::string name, GenericValue value);