4440 lines
175 KiB
Plaintext
4440 lines
175 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sun Jan 26 08:41:01 2020
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Host name : nazare043.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.MAX IT
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100
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*CCEXCI
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.NCCEXCI
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1 1 1 1
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1 1 1 1
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 3.500
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.50027246 Isotope 1
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6 : 0.00000000 0.00000000 -1.99972754 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
|
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
C 12.000000
|
|||
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O 15.994915
|
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 14.0000 166 140
|
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----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9997275398
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5002724602
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 1.852120 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 23.519191 0.000000 1.000000 0.000000
|
|||
|
IC 23.519191 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 21487.94 MHz ( 0.716761 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 13.714285714286 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.00381444 0.00969535 0.03234019
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11672852 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.661
|
|||
|
|
|||
|
Time used in TWOINT is 4.02 seconds
|
|||
|
Total CPU time used in HERMIT: 4.33 seconds
|
|||
|
Total wall time used in HERMIT: 1.10 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 1 1 1 1
|
|||
|
NCCEXCI for triplet: 1 1 1 1
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-20.681282 -11.338857 -1.328178 -0.793745 -0.550570
|
|||
|
-0.312269
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.635675 -0.387425
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.635675 -0.387425
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:41:02 2020
|
|||
|
Host name : nazare043.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 1.10 seconds
|
|||
|
WALL time used in FORMSUP is 0.52 seconds
|
|||
|
@ 1 -112.023349942 2.54D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.987707
|
|||
|
@ MULPOP C 1.27; O -1.27;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -111.143025895 4.89D+00 8.80D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.025148
|
|||
|
@ MULPOP C -1.29; O 1.29;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.296795444 1.21D+00 -1.15D+00 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.016576
|
|||
|
@ MULPOP C -0.02; O 0.02;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.384026829 1.43D-01 -8.72D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008819
|
|||
|
@ MULPOP C 0.40; O -0.40;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.390696480 1.26D-01 -6.67D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007985
|
|||
|
@ MULPOP C 0.48; O -0.48;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.394491659 1.10D-01 -3.80D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007945
|
|||
|
@ MULPOP C 0.47; O -0.47;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.409543148 8.04D-02 -1.51D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006616
|
|||
|
@ MULPOP C 0.40; O -0.40;
|
|||
|
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.409935543 5.27D-02 -3.92D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006373
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.410569592 4.86D-02 -6.34D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005292
|
|||
|
@ MULPOP C 0.39; O -0.39;
|
|||
|
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.411058318 2.13D-03 -4.89D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005702
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.411059301 1.66D-03 -9.83D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005695
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 12 -112.411059625 6.41D-04 -3.24D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005688
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 13 -112.411059700 1.78D-04 -7.54D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005682
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 14 -112.411059707 2.02D-05 -6.86D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005684
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 15 -112.411059707 6.06D-07 -8.32D-11 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 15 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.411059707310 6.06D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.61232126 -11.52187566 -1.20670572 -0.81051470 -0.46803373
|
|||
|
0.12070529 0.17949455 0.27955486 0.48380938 0.53886834
|
|||
|
0.70738131 0.78157477 0.84130006 1.11323650 1.28246958
|
|||
|
1.56496095 1.67280231 1.85241801 1.88048294 1.88949496
|
|||
|
2.03546161 2.18486761 2.37128101 3.09352473 3.49974288
|
|||
|
|
|||
|
2 B1 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
|
|||
|
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
|
|||
|
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
|
|||
|
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
|
|||
|
6.12266879
|
|||
|
|
|||
|
3 B2 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
|
|||
|
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
|
|||
|
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
|
|||
|
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
|
|||
|
6.12266879
|
|||
|
|
|||
|
4 A2 0.53886983 1.28247082 1.67280228 1.88949390 3.49974317
|
|||
|
3.72843347 4.19042465 4.95489413 5.08991095 6.15682963
|
|||
|
7.30755681 9.37790635 9.40743133 11.53797266 12.18928305
|
|||
|
21.35257588
|
|||
|
|
|||
|
E(LUMO) : -0.02447298 au (symmetry 3)
|
|||
|
- E(HOMO) : -0.46803373 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.44356075 au
|
|||
|
|
|||
|
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
|||
|
|
|||
|
Largest off-diagonal Fock matrix element is 9.71D-01
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.767 0.934
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.411059707310
|
|||
|
@ Nuclear repulsion: 13.714285714286
|
|||
|
@ Electronic energy: -126.125345421596
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000606489
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:41:03 2020
|
|||
|
Host name : nazare043.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 26Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s 0.0000 1.0019 -0.0025 0.0039 -0.0022 -0.0012 -0.0129
|
|||
|
2 C :s 0.0001 0.0054 0.1826 -0.9815 -0.1091 0.3338 0.2421
|
|||
|
3 C :s 0.0002 0.0065 -0.0086 -0.0111 0.0105 0.2230 1.3094
|
|||
|
4 C :s -0.0007 -0.0158 0.0071 -0.0397 0.0014 0.0396 0.2300
|
|||
|
5 C :s 0.0001 -0.0056 -0.0101 0.1032 -0.1013 -0.4839 -5.9823
|
|||
|
6 C :pz 0.0000 0.0111 0.1005 0.0675 0.8264 0.5140 -0.2638
|
|||
|
7 C :pz 0.0004 -0.0062 0.0057 -0.0062 -0.0094 0.1366 0.1730
|
|||
|
8 C :pz -0.0016 -0.0067 -0.0296 0.0008 0.0127 -0.6285 -0.8391
|
|||
|
9 C :pz 0.0000 -0.0027 -0.0122 0.0023 -0.0541 0.8093 0.0317
|
|||
|
10 C :dxx -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
|
|||
|
11 C :dyy -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
|
|||
|
12 C :dzz 0.0001 -0.0014 0.0008 -0.0041 -0.0006 0.0020 -0.0184
|
|||
|
13 C :dxx 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
|
|||
|
14 C :dyy 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
|
|||
|
15 C :dzz -0.0005 0.0067 0.0061 0.0082 0.0220 -0.0131 0.2740
|
|||
|
16 C :dxx -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
|
|||
|
17 C :dyy -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
|
|||
|
18 C :dzz -0.0002 0.0014 0.0013 -0.0082 0.0169 0.1855 0.9132
|
|||
|
22 C :fxxz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
|
|||
|
23 C :fyyz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
|
|||
|
24 C :fzzz 0.0001 0.0005 0.0042 -0.0013 -0.0027 0.0706 0.0838
|
|||
|
26 C :g500 -0.0000 -0.0006 0.0009 -0.0019 0.0006 -0.0049 -0.0121
|
|||
|
27 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
|
|||
|
29 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
|
|||
|
31 O :s 1.0016 -0.0000 -0.0064 -0.0002 -0.0026 -0.0031 0.0043
|
|||
|
32 O :s 0.0053 0.0001 0.9240 0.2464 -0.1719 -0.1935 0.1375
|
|||
|
33 O :s 0.0004 -0.0002 0.0055 0.0047 0.0065 0.0312 -0.0440
|
|||
|
34 O :s -0.0034 0.0000 -0.0107 -0.0014 0.0054 0.1652 -0.1554
|
|||
|
35 O :s -0.0020 0.0003 0.0049 0.0357 -0.1368 -0.8940 0.8574
|
|||
|
36 O :pz -0.0074 0.0002 -0.0120 0.1589 -0.4682 0.6447 -0.1206
|
|||
|
37 O :pz 0.0047 -0.0011 0.0027 -0.0034 -0.0026 0.1201 -0.1358
|
|||
|
38 O :pz 0.0020 0.0024 -0.0157 -0.0004 0.0339 -0.4830 0.5416
|
|||
|
39 O :pz 0.0015 0.0000 0.0006 -0.0055 -0.0300 0.6024 -0.3705
|
|||
|
46 O :dxx 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
|
|||
|
47 O :dyy 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
|
|||
|
48 O :dzz 0.0006 -0.0005 0.0024 -0.0066 0.0228 0.0397 -0.0541
|
|||
|
52 O :fxxz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
|
|||
|
53 O :fyyz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
|
|||
|
54 O :fzzz 0.0000 -0.0002 0.0009 0.0013 -0.0070 0.0573 -0.0622
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0023 -0.0078 0.0000 0.0287 0.0591 0.0206 0.0263
|
|||
|
2 C :s 0.1327 -0.0271 0.0000 0.2847 0.8147 0.2722 0.2519
|
|||
|
3 C :s 0.2097 -0.0574 -0.0000 -0.8211 -3.1232 -1.0788 -1.1311
|
|||
|
4 C :s 0.4764 0.6336 0.0000 0.7041 2.5247 1.9029 1.5144
|
|||
|
5 C :s -2.3389 -0.5751 -0.0000 -0.1553 8.3915 -0.9409 0.2064
|
|||
|
6 C :pz 0.5279 -0.0115 0.0000 0.0651 -0.1068 -0.7348 0.8678
|
|||
|
7 C :pz -0.8173 -0.4683 0.0000 0.7005 -0.3245 -1.0571 3.5899
|
|||
|
8 C :pz 3.7377 1.9727 -0.0000 -3.3257 1.5295 4.6164 -14.8690
|
|||
|
9 C :pz -2.5238 -0.2291 -0.0000 -0.7579 1.0734 -2.2573 0.1534
|
|||
|
10 C :dxx 0.0110 -0.0231 0.2002 -0.0313 0.0137 0.1125 0.0978
|
|||
|
11 C :dyy 0.0110 -0.0231 -0.2002 -0.0313 0.0137 0.1125 0.0978
|
|||
|
12 C :dzz -0.0172 0.0657 -0.0000 0.0843 0.1063 -0.1715 -0.2009
|
|||
|
13 C :dxx -0.0310 0.1206 -1.0349 0.0396 -0.4716 -0.7132 -0.6829
|
|||
|
14 C :dyy -0.0310 0.1206 1.0349 0.0396 -0.4716 -0.7132 -0.6829
|
|||
|
15 C :dzz 0.1384 -0.3412 0.0000 -0.5380 -0.9508 0.7436 0.9035
|
|||
|
16 C :dxx 0.2903 -0.0494 0.6527 -0.5385 -2.0673 0.0146 -0.1985
|
|||
|
17 C :dyy 0.2903 -0.0494 -0.6527 -0.5385 -2.0673 0.0146 -0.1985
|
|||
|
18 C :dzz 0.0579 0.5749 -0.0000 -0.5271 -1.3611 -1.5554 -1.6854
|
|||
|
19 C :fxxz -0.0220 -0.0050 0.0004 0.0125 -0.0066 -0.0317 0.0734
|
|||
|
20 C :fyyz -0.0220 -0.0050 -0.0004 0.0125 -0.0066 -0.0317 0.0734
|
|||
|
21 C :fzzz -0.0191 -0.0131 -0.0000 0.0220 -0.0109 -0.0231 0.0667
|
|||
|
22 C :fxxz -0.3794 -0.2122 -0.0008 0.3261 -0.1564 -0.5022 1.5469
|
|||
|
23 C :fyyz -0.3794 -0.2122 0.0008 0.3261 -0.1564 -0.5022 1.5469
|
|||
|
24 C :fzzz -0.3996 -0.1553 0.0000 0.2886 -0.1371 -0.5363 1.5957
|
|||
|
25 C :g500 0.0057 -0.0118 0.0965 -0.0169 -0.0038 0.0487 0.0443
|
|||
|
26 C :g500 0.0113 -0.0236 0.0000 -0.0338 -0.0077 0.0974 0.0887
|
|||
|
27 C :g500 -0.0021 0.0147 0.0956 0.0233 0.0344 -0.0336 -0.0531
|
|||
|
28 C :g500 0.0057 -0.0118 -0.0965 -0.0169 -0.0038 0.0487 0.0443
|
|||
|
29 C :g500 -0.0021 0.0147 -0.0956 0.0233 0.0344 -0.0336 -0.0531
|
|||
|
30 C :g500 -0.0087 0.0317 -0.0000 0.0385 0.0388 -0.0833 -0.0962
|
|||
|
31 O :s 0.0208 0.0831 -0.0000 0.0768 -0.0525 0.0552 0.0242
|
|||
|
32 O :s 0.1075 0.0607 -0.0000 0.0834 -0.0495 0.1431 0.1523
|
|||
|
33 O :s -0.2347 -0.8793 -0.0000 -0.8848 0.6115 -0.6144 -0.1687
|
|||
|
34 O :s -0.4359 -0.0127 -0.0000 -1.2443 1.0362 -1.1961 -0.7483
|
|||
|
35 O :s 2.7004 2.9246 0.0000 6.9661 -5.5197 6.6896 4.2637
|
|||
|
36 O :pz 0.3062 -0.3786 -0.0000 0.4684 -0.0545 -0.2367 -0.2781
|
|||
|
37 O :pz -0.1438 0.5217 0.0000 -0.9771 0.2454 0.1951 0.4870
|
|||
|
38 O :pz 0.5915 -2.1650 -0.0000 3.7204 -1.0052 -0.6677 -1.9362
|
|||
|
39 O :pz -0.5828 1.5115 -0.0000 -2.8989 1.1769 -1.2596 -1.3685
|
|||
|
40 O :dxx -0.0086 -0.0315 0.0031 -0.0304 0.0195 -0.0203 -0.0051
|
|||
|
41 O :dyy -0.0086 -0.0315 -0.0031 -0.0304 0.0195 -0.0203 -0.0051
|
|||
|
42 O :dzz -0.0056 -0.0312 -0.0000 -0.0298 0.0249 -0.0242 -0.0150
|
|||
|
43 O :dxx -0.0155 -0.0659 -0.0085 -0.0532 0.0447 -0.0409 -0.0160
|
|||
|
44 O :dyy -0.0155 -0.0659 0.0085 -0.0532 0.0447 -0.0409 -0.0160
|
|||
|
45 O :dzz -0.0215 -0.0587 -0.0000 -0.0824 0.0350 -0.0426 0.0145
|
|||
|
46 O :dxx -0.2664 -0.5821 0.0198 -0.8963 0.6399 -0.6873 -0.2962
|
|||
|
47 O :dyy -0.2664 -0.5821 -0.0198 -0.8963 0.6399 -0.6873 -0.2962
|
|||
|
48 O :dzz -0.2032 -0.7342 -0.0000 -0.7945 0.5913 -0.5866 -0.2419
|
|||
|
49 O :fxxz -0.0032 0.0144 -0.0006 -0.0155 0.0065 0.0002 0.0066
|
|||
|
50 O :fyyz -0.0032 0.0144 0.0006 -0.0155 0.0065 0.0002 0.0066
|
|||
|
51 O :fzzz -0.0015 0.0111 0.0000 -0.0128 0.0032 0.0020 0.0032
|
|||
|
52 O :fxxz -0.0542 0.2390 0.0015 -0.3934 0.0984 0.0768 0.1781
|
|||
|
53 O :fyyz -0.0542 0.2390 -0.0015 -0.3934 0.0984 0.0768 0.1781
|
|||
|
54 O :fzzz -0.0681 0.2485 0.0000 -0.4035 0.1119 0.0675 0.2114
|
|||
|
55 O :g500 -0.0028 -0.0112 0.0008 -0.0099 0.0062 -0.0063 -0.0007
|
|||
|
56 O :g500 -0.0055 -0.0223 -0.0000 -0.0197 0.0125 -0.0127 -0.0015
|
|||
|
57 O :g500 -0.0059 -0.0194 0.0009 -0.0206 0.0157 -0.0154 -0.0044
|
|||
|
58 O :g500 -0.0028 -0.0112 -0.0008 -0.0099 0.0062 -0.0063 -0.0007
|
|||
|
59 O :g500 -0.0059 -0.0194 -0.0009 -0.0206 0.0157 -0.0154 -0.0044
|
|||
|
60 O :g500 -0.0019 -0.0082 -0.0000 -0.0107 0.0091 -0.0095 -0.0086
|
|||
|
|
|||
|
Orbital 15
|
|||
|
13 C :dxx 0.0525
|
|||
|
14 C :dyy -0.0525
|
|||
|
16 C :dxx 0.0815
|
|||
|
17 C :dyy -0.0815
|
|||
|
19 C :fxxz 0.0126
|
|||
|
20 C :fyyz -0.0126
|
|||
|
22 C :fxxz -0.0990
|
|||
|
23 C :fyyz 0.0990
|
|||
|
40 O :dxx -0.0417
|
|||
|
41 O :dyy 0.0417
|
|||
|
43 O :dxx 0.1330
|
|||
|
44 O :dyy -0.1330
|
|||
|
46 O :dxx -0.5126
|
|||
|
47 O :dyy 0.5126
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.1801 -0.8101 0.5456 -0.0650 0.0715 -1.2301 0.0194
|
|||
|
2 C :px -0.0035 -0.0745 -1.0340 -0.0961 -0.0628 -2.8780 0.5348
|
|||
|
3 C :px 0.0342 0.3848 4.7685 0.4648 0.2933 12.1932 -2.1352
|
|||
|
4 C :px -0.0226 -0.3495 -2.0054 0.2220 -0.6108 -1.3188 0.0347
|
|||
|
5 C :dxz -0.0024 0.0058 0.0203 -0.1970 -0.3446 -0.0064 -0.3452
|
|||
|
6 C :dxz -0.0056 -0.0277 -0.0985 1.0009 1.7622 0.0243 2.0136
|
|||
|
7 C :dxz -0.0255 0.0219 0.0490 -0.6112 -1.3375 -0.0522 -0.8778
|
|||
|
8 C :fxxx -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
|
|||
|
9 C :fxyy -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
|
|||
|
10 C :fxzz -0.0004 -0.0018 -0.0275 -0.0057 0.0010 -0.0611 -0.0052
|
|||
|
11 C :fxxx -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
|
|||
|
12 C :fxyy -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
|
|||
|
13 C :fxzz -0.0086 -0.0376 -0.4896 -0.0419 -0.0333 -1.3222 0.4172
|
|||
|
14 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
|
|||
|
15 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
|
|||
|
16 C :g500 -0.0007 0.0027 0.0096 -0.0947 -0.1620 -0.0021 -0.1750
|
|||
|
17 O :px -0.9136 0.2811 0.0353 0.6193 -0.2581 -0.1245 -0.1714
|
|||
|
18 O :px -0.0070 0.0398 0.0312 -1.0923 0.7851 0.0927 -0.2048
|
|||
|
19 O :px 0.0614 -0.1564 -0.1119 4.1827 -2.9777 -0.3531 0.7600
|
|||
|
20 O :px -0.0683 0.1197 0.1470 -1.5505 1.6218 0.2483 0.4246
|
|||
|
21 O :dxz 0.0015 0.0003 -0.0023 -0.0004 0.0069 -0.0046 -0.0620
|
|||
|
22 O :dxz 0.0022 0.0037 0.0079 0.0044 0.0003 0.0084 0.1690
|
|||
|
23 O :dxz 0.0123 0.0077 -0.0068 -0.0159 0.0109 -0.0206 -0.9956
|
|||
|
24 O :fxxx -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
|
|||
|
25 O :fxyy -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
|
|||
|
26 O :fxzz -0.0014 0.0009 0.0006 -0.0175 0.0100 0.0013 -0.0021
|
|||
|
27 O :fxxx -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
|
|||
|
28 O :fxyy -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
|
|||
|
29 O :fxzz -0.0101 0.0167 0.0110 -0.4628 0.3337 0.0313 -0.0962
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0091 0.0778 0.0000 1.0288
|
|||
|
2 C :px -0.1153 0.0389 -0.0000 -2.4919
|
|||
|
3 C :px 0.5391 0.0034 0.0000 11.5703
|
|||
|
4 C :px -0.0375 0.3854 0.0000 -1.3209
|
|||
|
5 C :dxz -0.9923 0.5140 0.0000 -0.0422
|
|||
|
6 C :dxz 6.0297 -3.1637 -0.0000 0.2794
|
|||
|
7 C :dxz -1.0473 0.8540 0.0000 -0.1066
|
|||
|
8 C :fxxx -0.0030 0.0012 0.0153 -0.0965
|
|||
|
9 C :fxyy -0.0030 0.0012 -0.0458 -0.0965
|
|||
|
10 C :fxzz -0.0042 -0.0235 -0.0000 -0.0947
|
|||
|
11 C :fxxx -0.0634 -0.0758 0.1901 -1.6601
|
|||
|
12 C :fxyy -0.0634 -0.0758 -0.5702 -1.6601
|
|||
|
13 C :fxzz -0.0524 0.1500 -0.0000 -1.7185
|
|||
|
14 C :g500 -0.5101 0.2620 0.0214 -0.0223
|
|||
|
15 C :g500 -0.5101 0.2620 -0.0641 -0.0223
|
|||
|
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
|
|||
|
17 O :px -0.2596 -0.5579 -0.0000 0.0240
|
|||
|
18 O :px -1.4267 -3.5235 0.0000 0.1908
|
|||
|
19 O :px 5.3162 12.9581 -0.0000 -0.6761
|
|||
|
20 O :px -0.3948 -1.7018 -0.0000 0.1796
|
|||
|
21 O :dxz 0.0270 0.0036 -0.0000 -0.0079
|
|||
|
22 O :dxz -0.0818 0.0189 0.0000 0.0319
|
|||
|
23 O :dxz 0.3482 0.2928 0.0000 -0.0828
|
|||
|
24 O :fxxx -0.0223 -0.0546 -0.0033 0.0007
|
|||
|
25 O :fxyy -0.0223 -0.0546 0.0098 0.0007
|
|||
|
26 O :fxzz -0.0271 -0.0526 0.0000 0.0039
|
|||
|
27 O :fxxx -0.6189 -1.4769 -0.0437 0.0745
|
|||
|
28 O :fxyy -0.6189 -1.4769 0.1310 0.0745
|
|||
|
29 O :fxzz -0.5752 -1.4997 0.0000 0.0352
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.1801 -0.8101 0.5456 0.0650 0.0715 -1.2301 0.0194
|
|||
|
2 C :py -0.0035 -0.0745 -1.0340 0.0961 -0.0628 -2.8780 0.5348
|
|||
|
3 C :py 0.0342 0.3848 4.7685 -0.4648 0.2933 12.1932 -2.1352
|
|||
|
4 C :py -0.0226 -0.3495 -2.0054 -0.2220 -0.6108 -1.3188 0.0347
|
|||
|
5 C :dyz -0.0024 0.0058 0.0203 0.1970 -0.3446 -0.0064 -0.3452
|
|||
|
6 C :dyz -0.0056 -0.0277 -0.0985 -1.0009 1.7622 0.0243 2.0136
|
|||
|
7 C :dyz -0.0255 0.0219 0.0490 0.6112 -1.3375 -0.0522 -0.8778
|
|||
|
8 C :fxxy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
|
|||
|
9 C :fyyy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
|
|||
|
10 C :fyzz -0.0004 -0.0018 -0.0275 0.0057 0.0010 -0.0611 -0.0052
|
|||
|
11 C :fxxy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
|
|||
|
12 C :fyyy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
|
|||
|
13 C :fyzz -0.0086 -0.0376 -0.4896 0.0419 -0.0333 -1.3222 0.4172
|
|||
|
14 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
|
|||
|
15 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
|
|||
|
16 C :g500 -0.0007 0.0027 0.0096 0.0947 -0.1620 -0.0021 -0.1750
|
|||
|
17 O :py -0.9136 0.2811 0.0353 -0.6193 -0.2581 -0.1245 -0.1714
|
|||
|
18 O :py -0.0070 0.0398 0.0312 1.0923 0.7851 0.0927 -0.2048
|
|||
|
19 O :py 0.0614 -0.1564 -0.1119 -4.1827 -2.9777 -0.3531 0.7600
|
|||
|
20 O :py -0.0683 0.1197 0.1470 1.5505 1.6218 0.2483 0.4246
|
|||
|
21 O :dyz 0.0015 0.0003 -0.0023 0.0004 0.0069 -0.0046 -0.0620
|
|||
|
22 O :dyz 0.0022 0.0037 0.0079 -0.0044 0.0003 0.0084 0.1690
|
|||
|
23 O :dyz 0.0123 0.0077 -0.0068 0.0159 0.0109 -0.0206 -0.9956
|
|||
|
24 O :fxxy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
|
|||
|
25 O :fyyy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
|
|||
|
26 O :fyzz -0.0014 0.0009 0.0006 0.0175 0.0100 0.0013 -0.0021
|
|||
|
27 O :fxxy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
|
|||
|
28 O :fyyy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
|
|||
|
29 O :fyzz -0.0101 0.0167 0.0110 0.4628 0.3337 0.0313 -0.0962
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0091 0.0778 0.0000 1.0288
|
|||
|
2 C :py -0.1153 0.0389 -0.0000 -2.4919
|
|||
|
3 C :py 0.5391 0.0034 0.0000 11.5703
|
|||
|
4 C :py -0.0375 0.3854 0.0000 -1.3209
|
|||
|
5 C :dyz -0.9923 0.5140 0.0000 -0.0422
|
|||
|
6 C :dyz 6.0297 -3.1637 -0.0000 0.2794
|
|||
|
7 C :dyz -1.0473 0.8540 0.0000 -0.1066
|
|||
|
8 C :fxxy -0.0030 0.0012 -0.0458 -0.0965
|
|||
|
9 C :fyyy -0.0030 0.0012 0.0153 -0.0965
|
|||
|
10 C :fyzz -0.0042 -0.0235 -0.0000 -0.0947
|
|||
|
11 C :fxxy -0.0634 -0.0758 -0.5702 -1.6601
|
|||
|
12 C :fyyy -0.0634 -0.0758 0.1901 -1.6601
|
|||
|
13 C :fyzz -0.0524 0.1500 -0.0000 -1.7185
|
|||
|
14 C :g500 -0.5101 0.2620 -0.0641 -0.0223
|
|||
|
15 C :g500 -0.5101 0.2620 0.0214 -0.0223
|
|||
|
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
|
|||
|
17 O :py -0.2596 -0.5579 -0.0000 0.0240
|
|||
|
18 O :py -1.4267 -3.5235 0.0000 0.1908
|
|||
|
19 O :py 5.3162 12.9581 -0.0000 -0.6761
|
|||
|
20 O :py -0.3948 -1.7018 -0.0000 0.1796
|
|||
|
21 O :dyz 0.0270 0.0036 -0.0000 -0.0079
|
|||
|
22 O :dyz -0.0818 0.0189 -0.0000 0.0319
|
|||
|
23 O :dyz 0.3482 0.2928 0.0000 -0.0828
|
|||
|
24 O :fxxy -0.0223 -0.0546 0.0098 0.0007
|
|||
|
25 O :fyyy -0.0223 -0.0546 -0.0033 0.0007
|
|||
|
26 O :fyzz -0.0271 -0.0526 0.0000 0.0039
|
|||
|
27 O :fxxy -0.6189 -1.4769 0.1310 0.0745
|
|||
|
28 O :fyyy -0.6189 -1.4769 -0.0437 0.0745
|
|||
|
29 O :fyzz -0.5752 -1.4997 0.0000 0.0352
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.3992 0.0119 -1.1524 0.1243 -0.6098 2.6091 0.2171
|
|||
|
2 C :dxy 2.0635 -0.1116 6.9584 -0.7473 2.7903 -11.8399 -1.0029
|
|||
|
3 C :dxy -1.3047 -0.1608 -1.2404 0.1871 -0.3258 1.0479 0.1790
|
|||
|
4 C :fxyz -0.0010 -0.0254 -0.0103 -0.1050 -0.0156 -0.0026 0.0191
|
|||
|
5 C :fxyz 0.0022 0.1995 0.1015 1.0263 -0.1933 -0.0472 0.0789
|
|||
|
6 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
|
|||
|
7 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
|
|||
|
8 C :g500 -0.1905 0.0143 -0.5968 0.0620 -0.2105 1.2682 0.0480
|
|||
|
9 O :dxy -0.0062 0.0834 0.0012 -0.0158 -0.0113 0.0068 0.0080
|
|||
|
10 O :dxy 0.0179 -0.2662 0.0017 0.0238 0.1168 -0.0735 1.0100
|
|||
|
11 O :dxy -0.0391 1.0247 0.0776 -0.3511 -0.0093 0.0121 -0.7483
|
|||
|
12 O :fxyz 0.0011 0.0007 0.0029 0.0097 0.0906 0.0223 -0.0061
|
|||
|
13 O :fxyz -0.0030 -0.0091 -0.0218 -0.0792 -0.9988 -0.2559 0.0483
|
|||
|
14 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
|
|||
|
15 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
|
|||
|
16 O :g500 -0.0018 0.0178 0.0006 0.0009 -0.0009 -0.0010 0.0350
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy 0.0000 0.0227 -0.0220
|
|||
|
2 C :dxy 0.0000 -0.0908 0.1535
|
|||
|
3 C :dxy 0.0000 0.0457 -0.0381
|
|||
|
4 C :fxyz 0.0000 0.0634 1.1843
|
|||
|
5 C :fxyz -0.0000 0.0229 -0.5728
|
|||
|
6 C :g500 -0.2887 -0.0994 -0.0097
|
|||
|
7 C :g500 0.2887 -0.0994 -0.0097
|
|||
|
8 C :g500 -0.0000 0.6560 -0.0529
|
|||
|
9 O :dxy 0.0000 0.0043 -0.0225
|
|||
|
10 O :dxy 0.0000 0.0941 0.0371
|
|||
|
11 O :dxy -0.0000 -0.1448 0.1028
|
|||
|
13 O :fxyz 0.0000 0.2026 -0.0971
|
|||
|
16 O :g500 -0.0000 0.0238 -0.0250
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.86 seconds
|
|||
|
Total wall time used in SIRIUS : 0.96 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:41:03 2020
|
|||
|
Host name : nazare043.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -112.8799955284609098
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -112.8797977823830223
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -112.9161442391375800
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -112.9009029974525902
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -112.7766089475260998
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -112.7180909204287502
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -112.7243516023601160
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -112.7598743062352895
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -112.7784736933952701
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -112.8376830909468111
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -112.8254373291069896
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -112.8459566190567642
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -112.8244531945837679
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -112.8003719835321590
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -112.6159597818929967
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -112.8068920893251601
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -112.8615784431105027
|
|||
|
Iter. 17: Coupled cluster CC2 energy : -112.9301831398458660
|
|||
|
Iter. 18: Coupled cluster CC2 energy : -112.9121881703891432
|
|||
|
Iter. 19: Coupled cluster CC2 energy : -112.9507225076532251
|
|||
|
Iter. 20: Coupled cluster CC2 energy : -112.9003255318806964
|
|||
|
Iter. 21: Coupled cluster CC2 energy : -112.7756916292436671
|
|||
|
Iter. 22: Coupled cluster CC2 energy : -112.7843759905626229
|
|||
|
Iter. 23: Coupled cluster CC2 energy : -112.6922065455322297
|
|||
|
Iter. 24: Coupled cluster CC2 energy : -113.0167046403167888
|
|||
|
Iter. 25: Coupled cluster CC2 energy : -113.0968949116598168
|
|||
|
Iter. 26: Coupled cluster CC2 energy : -113.0277864698218053
|
|||
|
Iter. 27: Coupled cluster CC2 energy : -113.0828565451745646
|
|||
|
Iter. 28: Coupled cluster CC2 energy : -113.0932114353611695
|
|||
|
Iter. 29: Coupled cluster CC2 energy : -113.1156380606624339
|
|||
|
Iter. 30: Coupled cluster CC2 energy : -113.1299515425707085
|
|||
|
Iter. 31: Coupled cluster CC2 energy : -113.1352103127187263
|
|||
|
Iter. 32: Coupled cluster CC2 energy : -113.1350773158344225
|
|||
|
Iter. 33: Coupled cluster CC2 energy : -113.1350887045845042
|
|||
|
Iter. 34: Coupled cluster CC2 energy : -113.1349307593056750
|
|||
|
Iter. 35: Coupled cluster CC2 energy : -113.1349898693512728
|
|||
|
Iter. 36: Coupled cluster CC2 energy : -113.1348184605107292
|
|||
|
Iter. 37: Coupled cluster CC2 energy : -113.1348302808512329
|
|||
|
Iter. 38: Coupled cluster CC2 energy : -113.1347977632559036
|
|||
|
Iter. 39: Coupled cluster CC2 energy : -113.1347923880261135
|
|||
|
Iter. 40: Coupled cluster CC2 energy : -113.1347907548790630
|
|||
|
Iter. 41: Coupled cluster CC2 energy : -113.1347889929762687
|
|||
|
Iter. 42: Coupled cluster CC2 energy : -113.1347896508112143
|
|||
|
Iter. 43: Coupled cluster CC2 energy : -113.1347891532172127
|
|||
|
Iter. 44: Coupled cluster CC2 energy : -113.1347888932735373
|
|||
|
Iter. 45: Coupled cluster CC2 energy : -113.1347887874850642
|
|||
|
Iter. 46: Coupled cluster CC2 energy : -113.1347887444192963
|
|||
|
Iter. 47: Coupled cluster CC2 energy : -113.1347887201487623
|
|||
|
Iter. 48: Coupled cluster CC2 energy : -113.1347887127180911
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.134788712718
|
|||
|
Final 2-norm of the CC vector function: 7.93800006D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
|
|||
|
Total MP2 energy: -112.8799955285
|
|||
|
|
|||
|
Total CC2 energy: -113.1347887127
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1692504303 4.6055384862
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.965538282432732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.3582 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.6418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.552185 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.552209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.212980 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.359940 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.212989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9111
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117715
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1456162191 3.9624188857
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.989172493597707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3750 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.5386 % / 1.0864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.665107 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.665048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.172687 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050420 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9589
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194294
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047434
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2358631194 6.4181619636
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.898925593294081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.879624 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.187294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.144306 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.132399 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110361 |
|
|||
|
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.083717 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.169733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081525
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1975750005 5.3762892491
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.937213712210621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3006 % / 3.4759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.234917 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.909148 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.201718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.061012 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079578 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051660 |
|
|||
|
| 2 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.044034 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.059453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043710
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2358631194 6.4181619636
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.898925593294109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.3842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.6158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.879624 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.187294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.169733 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110361 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.132399 |
|
|||
|
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.083717 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.144306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081525
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1975750005 5.3762892491
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.937213712210635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3763 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3006 % / 3.4759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.234917 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.909148 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.201718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059453 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051660 |
|
|||
|
| 4 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.044034 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.079578 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.061012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043710
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
1 1.99589062D-01 2.94480678D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.19958906
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.00294481
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1912664426 5.2046246556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.943522270133244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.4287 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.5713 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.593290 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.593194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.204793 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.204828 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204827 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.204794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9336
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101136
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1716319946 4.6703441472
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.963156718138634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7489 % / 6.3108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.663443 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.663334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.095732 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.095763 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.104759 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.104722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053140
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.1347887127180911
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.7284970749201989
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -112.9572005147260398
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -112.9770411563767567
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -112.9600639883579873
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -112.9440243866358173
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -112.9359872590145102
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -112.9326455057712764
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -112.9317274570345404
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -112.9316154042734723
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -112.9317019161686488
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -112.9316517431387581
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -112.9316740729313153
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -112.9316916198572898
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -112.9317173866511155
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -112.9317284555248193
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -112.9317330461461637
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -112.9317322601814482
|
|||
|
Iter. 18: Coupled cluster CCSD energy : -112.9317328313990743
|
|||
|
Iter. 19: Coupled cluster CCSD energy : -112.9317328075057389
|
|||
|
Iter. 20: Coupled cluster CCSD energy : -112.9317328632871522
|
|||
|
Iter. 21: Coupled cluster CCSD energy : -112.9317329649881572
|
|||
|
Iter. 22: Coupled cluster CCSD energy : -112.9317330294126975
|
|||
|
Iter. 23: Coupled cluster CCSD energy : -112.9317330544253792
|
|||
|
Iter. 24: Coupled cluster CCSD energy : -112.9317330559732966
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -112.931733055973
|
|||
|
Final 2-norm of the CC vector function: 6.98748367D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
|
|||
|
Total RSTAR energy: -113.1347887127
|
|||
|
|
|||
|
Total CCSD energy: -112.9317330560
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1447096842 3.9377508164
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.787023371746486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | -0.336200 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.598301 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.598447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.133202 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.162501 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068414
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0345646206 0.9405511718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.897168435353436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9165 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4898 % / 1.5937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6063
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.675980 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.675944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.048013 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.056988 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.048011 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.056985 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035120
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1134782222 3.0878995049
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.818254833729640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.916674 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.212932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.182629 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109785 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065296
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0790596697 2.1513230486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.852673386239672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3554 % / 1.8691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.939770 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.223383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.067221 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.033338 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029830
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1134782222 3.0878995049
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.818254833729625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8951
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.916674 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.212932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109785 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.182629 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065296
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0790596697 2.1513230486
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.852673386239672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3554 % / 1.8691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.939770 |
|
|||
|
| 3 1 | 2 5 | 126 | | -0.223383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057952 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.067221 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.033338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197763
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029830
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0681632607 1.8548166761
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.863569795266415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.5997 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.4003 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.644736 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.644634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.108892 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.127104 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127126 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127127 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.127102 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.108910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186118
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073213
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0542875638 1.4772397575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.877445492131841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.4772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5853 % / 3.0614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.680054 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.679940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.039148 |
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.062251 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.047908 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047918 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059060 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059047 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.039154 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.062262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196319
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038193
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -112.9317330559732966
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0098105258348937
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0050994669114743
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0490593144169367
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0832132951911007
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0736966566168746
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0766053813697880
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0753073349621332
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0754534473282860
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0754301837987867
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0754074964742699
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.0753800267991664
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.0753561462695700
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.0753257974198078
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.0753087580778526
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -113.0753061567700115
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -113.0753076693189882
|
|||
|
Iter. 17: Coupled cluster CC3 energy : -113.0753074516350978
|
|||
|
Iter. 18: Coupled cluster CC3 energy : -113.0753074880416165
|
|||
|
Iter. 19: Coupled cluster CC3 energy : -113.0753074348197202
|
|||
|
Iter. 20: Coupled cluster CC3 energy : -113.0753074470828778
|
|||
|
Iter. 21: Coupled cluster CC3 energy : -113.0753074727509500
|
|||
|
Iter. 22: Coupled cluster CC3 energy : -113.0753075016900482
|
|||
|
Iter. 23: Coupled cluster CC3 energy : -113.0753075134062868
|
|||
|
Iter. 24: Coupled cluster CC3 energy : -113.0753075232787239
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.075307523279
|
|||
|
Final 2-norm of the CC vector function: 2.78264031D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
|
|||
|
Total RSTAR energy: -112.9317330560
|
|||
|
|
|||
|
Total CC3 energy: -113.0753075233
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
1 1.74778380D-01 4.42489153D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.17477838
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.04424892
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.59224430D-01 6.15943993D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15922443
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06159440
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52003366D-01 6.66019523D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15200337
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06660195
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51423333D-01 6.62056038D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15142333
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06620560
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51190990D-01 6.74891781D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15119099
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06748918
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51312069D-01 6.70890272D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15131207
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06708903
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51790300D-01 6.75459238D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15179030
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06754592
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52089654D-01 6.72670275D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15208965
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06726703
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52104978D-01 6.72993398D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15210498
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06729934
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52098902D-01 6.72583046D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15209890
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06725830
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52018455D-01 6.73102771D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15201845
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06731028
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52088458D-01 6.74133443D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15208846
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06741334
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52033992D-01 6.73898966D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15203399
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06738990
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.52063401D-01 6.73881269D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15206340
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06738813
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51709336D-01 6.76831016D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15170934
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06768310
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51673367D-01 6.76199663D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15167337
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06761997
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51696383D-01 6.76149426D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15169638
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06761494
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51969359D-01 6.65293247D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15196936
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06652932
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51961058D-01 6.65854142D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15196106
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06658541
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51955955D-01 6.67611370D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15195596
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06676114
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
1 1.51946656D-01 6.65980911D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.15194666
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.06659809
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144710
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1451076698 3.9485805556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.930199853445814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.2455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.7545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.578692 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.578657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300492 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161189 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300461 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109095
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.145108
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145085 3.947973
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.930222179676548
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9480 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.2272 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.7728 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | -0.578606 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.578588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300611 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161251 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300589 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161237 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167603
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109129
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.034565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1104904456 3.0065979660
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.964817077706186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.9560 % / 2.0887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.248268 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.646634 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.646626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066675 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066675 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.135529 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.052745 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.052745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044920
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.110490
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111168 3.025041
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111168
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111172 3.025144
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.964135531511886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9143 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.0089 % / 2.0768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9283
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 221 | | 0.256265 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.640734 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.640732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066714 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066714 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.165179 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.059417 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.059417 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.113478
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1580045531 4.2995226005
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.917302970210827
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.914587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083205 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109954 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089980 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110139 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.122724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071171
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.158005
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156846 4.267996
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156846
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156878 4.268856
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.918429945459522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.913508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.084977 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110921 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092137 |
|
|||
|
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110105 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.124657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071805
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.079060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1239325668 3.3723766913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.951374956479683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5560 % / 3.0302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.237207 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.924825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.066453 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.082398 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087149 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.059854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042831
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.123933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122680 3.338297
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.122680
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122709 3.339082
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.952598499825655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6235 % / 3.1277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | 0.240666 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.923474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.067970 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.084325 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.089368 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.061199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195191
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043595
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.113478
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1580045531 4.2995226005
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.917302970210841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6262
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.914587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089980 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109954 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.083205 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110139 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.122724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186908
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071171
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.158005
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156846 4.267996
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156846
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156878 4.268856
|
|||
|
|
|||
|
Converged root to diff. -0.000032 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.918429945459536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.913508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092137 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110921 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.084977 |
|
|||
|
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110105 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.124657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186665
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071805
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.079060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1239325668 3.3723766913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.951374956479697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5560 % / 3.0302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.237207 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.924825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.082398 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087149 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.066453 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.059854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195360
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042831
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.123933
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122680 3.338297
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.122680
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122709 3.339082
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.952598499825669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6235 % / 3.1277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | 0.240666 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.923474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.084325 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.089368 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.067970 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.061199 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195191
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043595
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.068163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1475460831 4.0149331554
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.927761440198239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.8482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.1518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.569517 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.569430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.236771 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.236811 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.236809 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.236768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9343
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113405
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147546
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145332 3.954697
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.145332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145407 3.956724
|
|||
|
|
|||
|
Converged root to diff. -0.000074 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.929900601302776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.7335 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.2665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.547090 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.547006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.261018 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.261061 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.261058 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.261014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9333
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122093
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.054288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1366997263 3.7197887739
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.938607796971795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3949 % / 7.5593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.663918 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.663829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.093780 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.093796 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.118938 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.118919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191881
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056406
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136700
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136331 3.709765
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136331
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136345 3.710148
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.938962080904474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9202 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3727 % / 9.7072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9868
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.655645 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.655572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.114788 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.114803 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.138510 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.138492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063497
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
Total MP2 energy: -112.8799955285
|
|||
|
Total CC2 energy: -113.1347887127
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1692504 | 4.60554 | 37146.175 | 65.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1456162 | 3.96242 | 31959.066 | 94.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1912664 | 5.20462 | 41978.132 | 74.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1716320 | 4.67034 | 37668.868 | 92.94 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9655382824
|
|||
|
1 ^3A1 -112.9891724936
|
|||
|
1 ^1B1 -112.8989255933
|
|||
|
1 ^3B1 -112.9372137122
|
|||
|
1 ^1B2 -112.8989255933
|
|||
|
1 ^3B2 -112.9372137122
|
|||
|
1 ^1A2 -112.9435222701
|
|||
|
1 ^3A2 -112.9631567181
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
Total RSTAR energy: -113.1347887127
|
|||
|
Total CCSD energy: -112.9317330560
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1447097 | 3.93775 | 31760.104 | 88.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0345646 | 0.94055 | 7586.057 | 96.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.0681633 | 1.85482 | 14960.106 | 86.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.0542876 | 1.47724 | 11914.743 | 96.35 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.7870233717
|
|||
|
1 ^3A1 -112.8971684354
|
|||
|
1 ^1B1 -112.8182548337
|
|||
|
1 ^3B1 -112.8526733862
|
|||
|
1 ^1B2 -112.8182548337
|
|||
|
1 ^3B2 -112.8526733862
|
|||
|
1 ^1A2 -112.8635697953
|
|||
|
1 ^3A2 -112.8774454921
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4110597073
|
|||
|
Total RSTAR energy: -112.9317330560
|
|||
|
Total CC3 energy: -113.0753075233
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1450853 | 3.94797 | 31842.552 | 70.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1111720 | 3.02514 | 24399.432 | 93.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1454069 | 3.95672 | 31913.130 | 62.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1363454 | 3.71015 | 29924.365 | 89.92 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9302221797
|
|||
|
1 ^3A1 -112.9641355315
|
|||
|
1 ^1B1 -112.9184299455
|
|||
|
1 ^3B1 -112.9525984998
|
|||
|
1 ^1B2 -112.9184299455
|
|||
|
1 ^3B2 -112.9525984998
|
|||
|
1 ^1A2 -112.9299006013
|
|||
|
1 ^3A2 -112.9389620809
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 30932.482 7746.557
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 10:50:10 2020
|
|||
|
Host name : nazare043.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 8 hours 35 minutes 40 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 9 minutes 9 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 10:50:10 2020
|
|||
|
Host name : nazare043.cluster
|