8662 lines
352 KiB
Plaintext
8662 lines
352 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) : Wed Jan 22 14:07:58 2020
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Host name : nazare066.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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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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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 2.700
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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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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.15735304 Isotope 1
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6 : 0.00000000 0.00000000 -1.54264696 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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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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@ * 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
|
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|
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| A1 B1 B2 A2
|
|||
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-----+--------------------
|
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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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|
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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
|
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|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
|
|||
|
|
|||
|
|
|||
|
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 : 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 13.996319 0.000000 1.000000 0.000000
|
|||
|
IC 13.996319 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 36107.99 MHz ( 1.204433 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 3.90 seconds
|
|||
|
Total CPU time used in HERMIT: 4.19 seconds
|
|||
|
Total wall time used in HERMIT: 1.06 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** 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
|
|||
|
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
|
|||
|
-0.221644
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.669854 -0.353246
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.669854 -0.353246
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:07:59 2020
|
|||
|
Host name : nazare066.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 1.14 seconds
|
|||
|
WALL time used in FORMSUP is 0.56 seconds
|
|||
|
@ 1 -112.436952712 2.05D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001623
|
|||
|
@ MULPOP C 0.73; O -0.73;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.576707186 1.14D+00 -1.40D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.016494
|
|||
|
@ MULPOP C 0.10; O -0.10;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.635326653 3.07D-01 -5.86D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.005382
|
|||
|
@ MULPOP C 0.44; O -0.44;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.639754521 7.90D-02 -4.43D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008150
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.640562637 3.04D-02 -8.08D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008226
|
|||
|
@ MULPOP C 0.40; O -0.40;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.640804316 1.71D-02 -2.42D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008157
|
|||
|
@ MULPOP C 0.40; O -0.40;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.640863634 2.30D-03 -5.93D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008183
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.640864987 3.66D-04 -1.35D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008182
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.640865012 3.21D-05 -2.50D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008180
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.640865012 5.09D-06 -1.29D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008180
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.640865012 9.70D-07 -1.65D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.640865011929 9.70D-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 -20.65817314 -11.47719101 -1.34516322 -0.79346443 -0.55803609
|
|||
|
0.19015412 0.19913986 0.42703622 0.46217540 0.55184455
|
|||
|
0.71010239 0.79479704 0.89360237 1.21868631 1.27543976
|
|||
|
1.54788277 1.69653491 1.86191296 1.99538787 2.02369372
|
|||
|
2.10135418 2.48424825 2.60120183 3.47148436 3.59905374
|
|||
|
|
|||
|
2 B1 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
|
|||
|
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
|
|||
|
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
|
|||
|
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
|
|||
|
6.38681576
|
|||
|
|
|||
|
3 B2 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
|
|||
|
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
|
|||
|
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
|
|||
|
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
|
|||
|
6.38681576
|
|||
|
|
|||
|
4 A2 0.55184455 1.27543976 1.69653491 2.02369372 3.59905374
|
|||
|
3.79206977 4.19431412 5.00759242 5.48854575 6.24015779
|
|||
|
7.35338197 9.32018728 9.66543350 11.68614775 12.12979955
|
|||
|
21.46725310
|
|||
|
|
|||
|
E(LUMO) : 0.03690739 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.53518979 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.57209718 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.434 0.887
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.640865011929
|
|||
|
@ Nuclear repulsion: 17.777777777778
|
|||
|
@ Electronic energy: -130.418642789707
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000969939
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:08:00 2020
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 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 1.0023 -0.0059 -0.0039 0.0011 0.0124 -0.0025
|
|||
|
2 C :s -0.0000 0.0070 0.3215 0.8142 0.4166 -0.2778 0.2173
|
|||
|
3 C :s 0.0008 0.0056 0.0092 0.0225 -0.0366 -1.4010 0.0896
|
|||
|
4 C :s -0.0029 -0.0144 -0.0574 -0.0130 0.1000 0.0892 0.5767
|
|||
|
5 C :s -0.0000 -0.0058 -0.0589 -0.1210 0.1808 6.3965 1.0252
|
|||
|
6 C :pz 0.0002 0.0179 0.2027 0.0079 -0.7027 0.1765 0.1388
|
|||
|
7 C :pz -0.0001 -0.0098 0.0022 0.0029 0.0033 -0.1970 0.2124
|
|||
|
8 C :pz -0.0016 -0.0107 -0.0751 -0.0298 0.0978 1.1310 -0.5940
|
|||
|
9 C :pz -0.0001 -0.0044 -0.0414 -0.0270 0.1099 0.2778 2.3301
|
|||
|
10 C :dxx -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
|
|||
|
11 C :dyy -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
|
|||
|
12 C :dzz 0.0003 -0.0016 0.0040 0.0045 -0.0011 0.0181 0.0106
|
|||
|
13 C :dxx 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
|
|||
|
14 C :dyy 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
|
|||
|
15 C :dzz -0.0016 0.0075 0.0084 -0.0054 -0.0271 -0.2728 -0.0682
|
|||
|
16 C :dxx 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
|
|||
|
17 C :dyy 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
|
|||
|
18 C :dzz -0.0003 0.0014 0.0033 0.0059 -0.0096 -0.8296 0.4639
|
|||
|
22 C :fxxz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
|
|||
|
23 C :fyyz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
|
|||
|
24 C :fzzz -0.0002 0.0008 0.0053 0.0011 -0.0029 -0.0771 0.1508
|
|||
|
26 C :g500 -0.0001 -0.0005 0.0000 0.0008 0.0014 0.0130 -0.0103
|
|||
|
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 0.0072 0.0126
|
|||
|
31 O :s 1.0017 -0.0001 -0.0084 -0.0003 0.0017 -0.0125 -0.0277
|
|||
|
32 O :s 0.0062 0.0003 0.8529 -0.4038 0.0884 -0.1650 -0.3443
|
|||
|
33 O :s 0.0003 -0.0004 0.0058 -0.0058 0.0016 0.1647 0.3484
|
|||
|
34 O :s -0.0026 -0.0005 -0.0124 -0.0072 0.0033 0.1787 0.3768
|
|||
|
35 O :s -0.0021 0.0003 -0.0386 -0.0643 0.0221 -2.0140 -4.5474
|
|||
|
36 O :pz -0.0097 -0.0003 -0.1119 -0.4714 0.5898 -0.0348 0.2073
|
|||
|
37 O :pz 0.0069 -0.0007 0.0056 0.0071 -0.0022 0.0446 0.0175
|
|||
|
38 O :pz -0.0009 0.0031 -0.0275 0.0002 -0.0084 -0.1274 -0.0133
|
|||
|
39 O :pz 0.0020 0.0001 0.0158 0.0246 0.0205 0.4347 1.2203
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
|
|||
|
43 O :dxx 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
|
|||
|
44 O :dyy 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
|
|||
|
45 O :dzz 0.0014 -0.0001 -0.0002 0.0049 -0.0036 0.0191 0.0449
|
|||
|
46 O :dxx 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
|
|||
|
47 O :dyy 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
|
|||
|
48 O :dzz 0.0011 -0.0004 0.0136 0.0118 -0.0167 0.0852 0.1946
|
|||
|
52 O :fxxz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
|
|||
|
53 O :fyyz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
|
|||
|
54 O :fzzz 0.0003 -0.0003 0.0010 -0.0010 0.0035 0.0315 0.0338
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0032 -0.0094 -0.0000 0.0031 -0.0636 -0.0233 0.0491
|
|||
|
2 C :s 0.2917 -0.2227 -0.0000 0.0283 -0.9101 -0.1129 0.2789
|
|||
|
3 C :s -0.0300 -0.4808 -0.0000 0.0895 3.4623 0.6574 -0.4204
|
|||
|
4 C :s 1.7677 2.2362 0.0000 -1.3906 -2.9935 -0.3983 -2.7174
|
|||
|
5 C :s -1.5546 1.1101 0.0000 -3.7490 -7.5062 0.5908 -0.9085
|
|||
|
6 C :pz 0.6501 -0.4692 -0.0000 -0.0124 0.0594 1.0045 0.6718
|
|||
|
7 C :pz -1.0268 -0.3313 0.0000 0.8398 -0.0942 1.0146 5.0647
|
|||
|
8 C :pz 5.2302 2.5814 -0.0000 -4.3817 0.2496 -3.7815 -22.9882
|
|||
|
9 C :pz -1.4693 1.1184 0.0000 -1.9619 -0.4303 1.9032 -0.7311
|
|||
|
10 C :dxx 0.0230 -0.0060 0.2016 -0.0132 -0.0240 -0.0939 0.0672
|
|||
|
11 C :dyy 0.0230 -0.0060 -0.2016 -0.0132 -0.0240 -0.0939 0.0672
|
|||
|
12 C :dzz -0.0210 0.0385 0.0000 0.0194 -0.0975 0.1732 -0.2524
|
|||
|
13 C :dxx -0.1049 -0.0514 -1.0417 0.0883 0.5646 0.5990 -0.5093
|
|||
|
14 C :dyy -0.1049 -0.0514 1.0417 0.0883 0.5646 0.5990 -0.5093
|
|||
|
15 C :dzz 0.1386 -0.1562 -0.0000 -0.1484 0.9613 -0.8504 1.2922
|
|||
|
16 C :dxx 0.2806 -0.2105 0.6495 -0.0435 2.1487 -0.0590 -0.2635
|
|||
|
17 C :dyy 0.2806 -0.2105 -0.6495 -0.0435 2.1487 -0.0590 -0.2635
|
|||
|
18 C :dzz 0.4536 1.0219 0.0000 -0.5270 1.7014 1.6679 -3.1711
|
|||
|
19 C :fxxz -0.0234 -0.0046 -0.0001 0.0197 0.0011 0.0288 0.1000
|
|||
|
20 C :fyyz -0.0234 -0.0046 0.0001 0.0197 0.0011 0.0288 0.1000
|
|||
|
21 C :fzzz -0.0206 -0.0015 0.0000 0.0028 0.0048 0.0148 0.0981
|
|||
|
22 C :fxxz -0.4828 -0.1900 0.0045 0.3503 -0.0101 0.4514 2.2147
|
|||
|
23 C :fyyz -0.4828 -0.1900 -0.0045 0.3503 -0.0101 0.4514 2.2147
|
|||
|
24 C :fzzz -0.4315 -0.0219 0.0000 0.2863 -0.0363 0.5446 2.0821
|
|||
|
25 C :g500 0.0090 -0.0041 0.0970 -0.0071 0.0005 -0.0437 0.0378
|
|||
|
26 C :g500 0.0181 -0.0083 0.0000 -0.0143 0.0009 -0.0874 0.0756
|
|||
|
27 C :g500 -0.0008 0.0084 0.0970 0.0091 -0.0323 0.0377 -0.0800
|
|||
|
28 C :g500 0.0090 -0.0041 -0.0970 -0.0071 0.0005 -0.0437 0.0378
|
|||
|
29 C :g500 -0.0008 0.0084 -0.0970 0.0091 -0.0323 0.0377 -0.0800
|
|||
|
30 C :g500 -0.0045 0.0285 0.0000 0.0026 -0.0374 0.0928 -0.1428
|
|||
|
31 O :s 0.0368 0.0258 0.0000 0.1290 0.0106 -0.0219 -0.0090
|
|||
|
32 O :s -0.1384 0.1254 0.0000 0.1612 0.0129 -0.1345 -0.1097
|
|||
|
33 O :s -0.3205 -0.0592 0.0000 -1.6435 -0.1640 0.3548 -0.3452
|
|||
|
34 O :s -0.4088 -0.1327 -0.0000 -2.0623 -0.1187 0.2719 -0.6731
|
|||
|
35 O :s 0.8941 -3.0534 -0.0000 14.7973 1.1344 -5.3494 11.8520
|
|||
|
36 O :pz 0.2776 -0.5565 0.0000 0.1142 -0.1941 0.4889 -0.4005
|
|||
|
37 O :pz 0.1902 0.0853 -0.0000 -0.3006 0.2018 -0.6679 0.8524
|
|||
|
38 O :pz -0.7888 -0.3082 -0.0000 1.0928 -0.9168 2.7790 -3.3240
|
|||
|
39 O :pz 1.7212 2.4039 -0.0000 -3.5856 0.6862 0.2174 -3.6367
|
|||
|
40 O :dxx -0.0142 -0.0044 0.0040 -0.0529 -0.0032 0.0081 -0.0061
|
|||
|
41 O :dyy -0.0142 -0.0044 -0.0040 -0.0529 -0.0032 0.0081 -0.0061
|
|||
|
42 O :dzz -0.0155 -0.0162 0.0000 -0.0493 -0.0056 0.0060 0.0200
|
|||
|
43 O :dxx -0.0339 -0.0167 -0.0072 -0.1037 -0.0130 0.0209 -0.0071
|
|||
|
44 O :dyy -0.0339 -0.0167 0.0072 -0.1037 -0.0130 0.0209 -0.0071
|
|||
|
45 O :dzz 0.0142 0.0461 -0.0000 -0.1595 -0.0158 0.0584 -0.1396
|
|||
|
46 O :dxx -0.2749 0.0189 0.0225 -1.6117 -0.1354 0.3122 -0.4161
|
|||
|
47 O :dyy -0.2749 0.0189 -0.0225 -1.6117 -0.1354 0.3122 -0.4161
|
|||
|
48 O :dzz -0.4448 -0.4398 0.0000 -1.3372 -0.1485 0.2569 -0.0695
|
|||
|
49 O :fxxz 0.0078 0.0091 -0.0009 -0.0066 0.0041 -0.0113 0.0129
|
|||
|
50 O :fyyz 0.0078 0.0091 0.0009 -0.0066 0.0041 -0.0113 0.0129
|
|||
|
52 O :fxxz 0.1020 0.0736 0.0004 -0.1221 0.0796 -0.2604 0.3125
|
|||
|
53 O :fyyz 0.1020 0.0736 -0.0004 -0.1221 0.0796 -0.2604 0.3125
|
|||
|
54 O :fzzz 0.1304 0.1248 -0.0000 -0.1602 0.0875 -0.2598 0.2329
|
|||
|
55 O :g500 -0.0040 -0.0006 0.0010 -0.0184 -0.0018 0.0042 -0.0040
|
|||
|
56 O :g500 -0.0081 -0.0012 0.0000 -0.0368 -0.0037 0.0084 -0.0080
|
|||
|
57 O :g500 -0.0071 -0.0037 0.0015 -0.0373 -0.0005 0.0036 -0.0033
|
|||
|
58 O :g500 -0.0040 -0.0006 -0.0010 -0.0184 -0.0018 0.0042 -0.0040
|
|||
|
59 O :g500 -0.0071 -0.0037 -0.0015 -0.0373 -0.0005 0.0036 -0.0033
|
|||
|
60 O :g500 -0.0069 -0.0075 0.0000 -0.0151 -0.0008 -0.0014 0.0167
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx 0.0460
|
|||
|
11 C :dyy -0.0460
|
|||
|
13 C :dxx -0.2550
|
|||
|
14 C :dyy 0.2550
|
|||
|
16 C :dxx 0.2097
|
|||
|
17 C :dyy -0.2097
|
|||
|
19 C :fxxz 0.0108
|
|||
|
20 C :fyyz -0.0108
|
|||
|
22 C :fxxz -0.0954
|
|||
|
23 C :fyyz 0.0954
|
|||
|
25 C :g500 0.0217
|
|||
|
27 C :g500 0.0241
|
|||
|
28 C :g500 -0.0217
|
|||
|
29 C :g500 -0.0241
|
|||
|
40 O :dxx -0.0393
|
|||
|
41 O :dyy 0.0393
|
|||
|
43 O :dxx 0.1210
|
|||
|
44 O :dyy -0.1210
|
|||
|
46 O :dxx -0.5104
|
|||
|
47 O :dyy 0.5104
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
|
|||
|
2 C :px -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
|
|||
|
3 C :px 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
|
|||
|
4 C :px 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
|
|||
|
5 C :dxz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
|
|||
|
6 C :dxz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
|
|||
|
7 C :dxz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
|
|||
|
8 C :fxxx -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
|
|||
|
9 C :fxyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
|
|||
|
10 C :fxzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
|
|||
|
11 C :fxxx -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
|
|||
|
12 C :fxyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
|
|||
|
13 C :fxzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
|
|||
|
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
|
|||
|
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
|
|||
|
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
|
|||
|
17 O :px -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
|
|||
|
18 O :px 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
|
|||
|
19 O :px 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
|
|||
|
20 O :px -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
|
|||
|
21 O :dxz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
|
|||
|
22 O :dxz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
|
|||
|
23 O :dxz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
|
|||
|
24 O :fxxx -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
|
|||
|
25 O :fxyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
|
|||
|
26 O :fxzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
|
|||
|
27 O :fxxx -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
|
|||
|
28 O :fxyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
|
|||
|
29 O :fxzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px -0.0751 0.0000 0.0335 -1.0257
|
|||
|
2 C :px 0.1681 -0.0000 0.1009 2.5211
|
|||
|
3 C :px -0.8905 0.0000 -0.2378 -11.6750
|
|||
|
4 C :px -0.0771 -0.0000 0.5301 1.3313
|
|||
|
5 C :dxz 0.7897 -0.0000 0.6005 -0.0137
|
|||
|
6 C :dxz -4.7666 0.0000 -3.7534 0.0172
|
|||
|
7 C :dxz 0.6810 -0.0000 1.0202 0.0280
|
|||
|
8 C :fxxx 0.0085 -0.0230 0.0054 0.0951
|
|||
|
9 C :fxyy 0.0085 0.0690 0.0054 0.0951
|
|||
|
10 C :fxzz -0.0012 0.0000 -0.0412 0.1012
|
|||
|
11 C :fxxx 0.0970 0.2146 -0.0907 1.6969
|
|||
|
12 C :fxyy 0.0970 -0.6437 -0.0907 1.6969
|
|||
|
13 C :fxzz 0.1384 -0.0000 0.4213 1.6578
|
|||
|
14 C :g500 0.4080 0.0007 0.3036 -0.0050
|
|||
|
15 C :g500 0.4080 -0.0021 0.3036 -0.0050
|
|||
|
16 C :g500 0.3994 -0.0000 0.3268 0.0022
|
|||
|
17 O :px 0.4914 -0.0000 -0.4581 -0.1001
|
|||
|
18 O :px 2.4625 0.0000 -2.7717 -0.5452
|
|||
|
19 O :px -9.1143 0.0000 10.1544 1.9599
|
|||
|
20 O :px 0.9842 0.0000 -1.5731 -0.2618
|
|||
|
21 O :dxz -0.0245 -0.0000 -0.0154 0.0017
|
|||
|
22 O :dxz 0.0605 0.0000 0.0542 -0.0285
|
|||
|
23 O :dxz -0.6483 0.0000 0.0869 0.1167
|
|||
|
24 O :fxxx 0.0400 -0.0011 -0.0461 -0.0074
|
|||
|
25 O :fxyy 0.0400 0.0032 -0.0461 -0.0074
|
|||
|
26 O :fxzz 0.0387 -0.0000 -0.0324 -0.0036
|
|||
|
27 O :fxxx 1.0481 0.0092 -1.1572 -0.2120
|
|||
|
28 O :fxyy 1.0481 -0.0276 -1.1572 -0.2120
|
|||
|
29 O :fxzz 1.0449 -0.0000 -1.2837 -0.2367
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
|
|||
|
2 C :py -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
|
|||
|
3 C :py 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
|
|||
|
4 C :py 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
|
|||
|
5 C :dyz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
|
|||
|
6 C :dyz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
|
|||
|
7 C :dyz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
|
|||
|
8 C :fxxy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
|
|||
|
9 C :fyyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
|
|||
|
10 C :fyzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
|
|||
|
11 C :fxxy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
|
|||
|
12 C :fyyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
|
|||
|
13 C :fyzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
|
|||
|
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
|
|||
|
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
|
|||
|
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
|
|||
|
17 O :py -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
|
|||
|
18 O :py 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
|
|||
|
19 O :py 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
|
|||
|
20 O :py -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
|
|||
|
21 O :dyz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
|
|||
|
22 O :dyz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
|
|||
|
23 O :dyz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
|
|||
|
24 O :fxxy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
|
|||
|
25 O :fyyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
|
|||
|
26 O :fyzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
|
|||
|
27 O :fxxy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
|
|||
|
28 O :fyyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
|
|||
|
29 O :fyzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py -0.0751 -0.0000 0.0335 -1.0257
|
|||
|
2 C :py 0.1681 0.0000 0.1009 2.5211
|
|||
|
3 C :py -0.8905 0.0000 -0.2378 -11.6750
|
|||
|
4 C :py -0.0771 0.0000 0.5301 1.3313
|
|||
|
5 C :dyz 0.7897 0.0000 0.6005 -0.0137
|
|||
|
6 C :dyz -4.7666 -0.0000 -3.7534 0.0172
|
|||
|
7 C :dyz 0.6810 -0.0000 1.0202 0.0280
|
|||
|
8 C :fxxy 0.0085 0.0690 0.0054 0.0951
|
|||
|
9 C :fyyy 0.0085 -0.0230 0.0054 0.0951
|
|||
|
10 C :fyzz -0.0012 -0.0000 -0.0412 0.1012
|
|||
|
11 C :fxxy 0.0970 -0.6437 -0.0907 1.6969
|
|||
|
12 C :fyyy 0.0970 0.2146 -0.0907 1.6969
|
|||
|
13 C :fyzz 0.1384 -0.0000 0.4213 1.6578
|
|||
|
14 C :g500 0.4080 -0.0021 0.3036 -0.0050
|
|||
|
15 C :g500 0.4080 0.0007 0.3036 -0.0050
|
|||
|
16 C :g500 0.3994 0.0000 0.3268 0.0022
|
|||
|
17 O :py 0.4914 -0.0000 -0.4581 -0.1001
|
|||
|
18 O :py 2.4625 0.0000 -2.7717 -0.5452
|
|||
|
19 O :py -9.1143 0.0000 10.1544 1.9599
|
|||
|
20 O :py 0.9842 0.0000 -1.5731 -0.2618
|
|||
|
21 O :dyz -0.0245 -0.0000 -0.0154 0.0017
|
|||
|
22 O :dyz 0.0605 0.0000 0.0542 -0.0285
|
|||
|
23 O :dyz -0.6483 -0.0000 0.0869 0.1167
|
|||
|
24 O :fxxy 0.0400 0.0032 -0.0461 -0.0074
|
|||
|
25 O :fyyy 0.0400 -0.0011 -0.0461 -0.0074
|
|||
|
26 O :fyzz 0.0387 -0.0000 -0.0324 -0.0036
|
|||
|
27 O :fxxy 1.0481 -0.0276 -1.1572 -0.2120
|
|||
|
28 O :fyyy 1.0481 0.0092 -1.1572 -0.2120
|
|||
|
29 O :fyzz 1.0449 -0.0000 -1.2837 -0.2367
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.4031 -0.0919 1.1535 0.1132 -0.9963 -2.4920 -0.2385
|
|||
|
2 C :dxy 2.0834 0.5099 -6.9604 -0.6714 4.3482 11.4082 1.0771
|
|||
|
3 C :dxy -1.2989 -0.4195 1.2137 0.2780 -0.4350 -0.9858 -0.2743
|
|||
|
4 C :fxyz 0.0003 -0.0216 0.0016 -0.1071 0.0436 -0.0321 -0.0139
|
|||
|
5 C :fxyz -0.0089 0.1909 -0.0503 1.0908 -0.3476 0.2032 -0.1989
|
|||
|
6 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
|
|||
|
7 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
|
|||
|
8 C :g500 -0.1939 -0.0481 0.5965 0.0557 -0.3642 -1.2709 -0.1091
|
|||
|
9 O :dxy -0.0079 0.0786 0.0088 -0.0171 -0.0169 -0.0039 -0.0198
|
|||
|
10 O :dxy 0.0143 -0.2419 -0.0450 0.0378 0.3029 -0.0135 -0.9452
|
|||
|
11 O :dxy -0.0449 1.0208 0.0410 -0.5904 -0.0338 -0.0505 0.8465
|
|||
|
12 O :fxyz 0.0019 -0.0013 -0.0035 0.0014 0.0719 -0.0367 0.0238
|
|||
|
13 O :fxyz -0.0007 0.0011 0.0328 -0.0468 -0.8733 0.4922 -0.2916
|
|||
|
14 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
|
|||
|
15 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
|
|||
|
16 O :g500 -0.0029 0.0142 0.0029 -0.0042 -0.0021 -0.0073 -0.0435
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 -0.1981 -0.0249
|
|||
|
2 C :dxy 0.0000 0.9385 0.0774
|
|||
|
3 C :dxy -0.0000 0.0148 0.0658
|
|||
|
4 C :fxyz -0.0000 0.1986 -1.1802
|
|||
|
5 C :fxyz -0.0000 0.1632 0.6749
|
|||
|
6 C :g500 -0.2887 -0.2006 -0.0322
|
|||
|
7 C :g500 0.2887 -0.2006 -0.0322
|
|||
|
8 C :g500 0.0000 0.5611 0.1541
|
|||
|
9 O :dxy -0.0000 -0.0260 0.0358
|
|||
|
10 O :dxy 0.0000 0.0398 -0.0998
|
|||
|
11 O :dxy 0.0000 -0.2309 -0.2246
|
|||
|
12 O :fxyz 0.0000 -0.0296 -0.0045
|
|||
|
13 O :fxyz 0.0000 0.5440 0.1732
|
|||
|
14 O :g500 -0.0020 -0.0172 0.0197
|
|||
|
15 O :g500 0.0020 -0.0172 0.0197
|
|||
|
16 O :g500 0.0000 0.0556 0.0035
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.53 seconds
|
|||
|
Total wall time used in SIRIUS : 0.91 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 14:08:00 2020
|
|||
|
Host name : nazare066.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 : -113.1448463535861038
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.1411591714081055
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.1631138386424027
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.1802884963622233
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.1802605501238901
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.1797609987463176
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.1799859033230291
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.1799909865770104
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.1799723761245957
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.1799732273230461
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.1799722461486510
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.1799726544257680
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -113.1799723010498440
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -113.1799722222636149
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -113.1799721953744466
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -113.1799721691545386
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -113.1799721625431943
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.179972162543
|
|||
|
Final 2-norm of the CC vector function: 4.06443882D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
|
|||
|
Total MP2 energy: -113.1448463536
|
|||
|
|
|||
|
Total CC2 energy: -113.1799721625
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2360464869 6.4231516460
|
|||
|
2 0.2965700987 8.0700829004
|
|||
|
3 0.4732229498 12.8770515041
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.943925675660111
|
|||
|
@@ 1 2 -112.883402063860984
|
|||
|
@@ 1 3 -112.706749212738075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4096 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7648
|
|||
|
|
|||
|
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 | | -0.663503 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.663503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.111176 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059235 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.111176 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9551
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8327
|
|||
|
|
|||
|
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 | | 0.608892 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.608892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.116274 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.193422 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.116274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8977
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | -0.924848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | -0.056786 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055755 |
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.102780 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.102780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9396
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051199
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.307
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.221
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1771899216 4.8215830346
|
|||
|
2 0.2033214449 5.5326579544
|
|||
|
3 0.4134176086 11.2496653874
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -113.002782240949912
|
|||
|
@@ 1 2 -112.976650717675966
|
|||
|
@@ 1 3 -112.766554553919875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2624 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0609 % / 0.6767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5200
|
|||
|
|
|||
|
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 | | 0.676154 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.676154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.076538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3844 % / 1.6592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9233
|
|||
|
|
|||
|
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 | | -0.677775 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.677775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2761 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5688 % / 1.1550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5504
|
|||
|
|
|||
|
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 | | -0.338365 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.781882 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.356038 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.331242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.031660 |
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.039877 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.031660 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.039877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198269
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2313618694 6.2956767193
|
|||
|
2 0.4382578945 11.9256039513
|
|||
|
3 0.4638801450 12.6228208519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.948610293160485
|
|||
|
@@ 2 2 -112.741714268006049
|
|||
|
@@ 2 3 -112.716092017580678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9022
|
|||
|
|
|||
|
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 | | 0.937040 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.198253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099747 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.118855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.350460 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.822944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.181061 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.144004 |
|
|||
|
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.067999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9264
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.736373 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.521572 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.233154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.130988 |
|
|||
|
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.110019 |
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.063665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056029
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.156
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.157
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1785100440 4.8575053939
|
|||
|
2 0.3584644113 9.7543128207
|
|||
|
3 0.4388376707 11.9413804627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.001462118495411
|
|||
|
@@ 2 2 -112.821507751271810
|
|||
|
@@ 2 3 -112.741134491864116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3850 % / 0.9297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6641
|
|||
|
|
|||
|
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 | | 0.949387 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.227858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033652 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043865 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.033300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198681
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7787 % / 2.1262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7814
|
|||
|
|
|||
|
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 | | -0.930817 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.240359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055630 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.053821 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.070463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0189 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5378 % / 1.4434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.435611 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.781248 |
|
|||
|
| 1 2 | 3 1 | 158 | | 0.297776 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.253616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.031185 |
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.052186 |
|
|||
|
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.040304 |
|
|||
|
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.045549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028150
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2313618694 6.2956767193
|
|||
|
2 0.4382578945 11.9256039513
|
|||
|
3 0.4638801450 12.6228208519
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.948610293160485
|
|||
|
@@ 3 2 -112.741714268006035
|
|||
|
@@ 3 3 -112.716092017580664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9022
|
|||
|
|
|||
|
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 | | 0.937040 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.198253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.118855 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.350460 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.822944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.144004 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.181061 |
|
|||
|
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.067999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9264
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1519 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.736373 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.521572 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.233154 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.110019 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.130988 |
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.063665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056029
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.172
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1785100440 4.8575053939
|
|||
|
2 0.3584644113 9.7543128207
|
|||
|
3 0.4388376707 11.9413804627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.001462118495411
|
|||
|
@@ 3 2 -112.821507751271810
|
|||
|
@@ 3 3 -112.741134491864116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3850 % / 0.9297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6641
|
|||
|
|
|||
|
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 | | 0.949387 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.227858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033300 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043865 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033652 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198681
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022932
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7787 % / 2.1262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7814
|
|||
|
|
|||
|
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 | | -0.930817 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.240359 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.070463 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055630 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.053821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0189 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5378 % / 1.4434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0339
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.435611 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.781248 |
|
|||
|
| 1 3 | 3 1 | 174 | | 0.297776 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.253616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.031185 |
|
|||
|
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.045549 |
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.052186 |
|
|||
|
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.040304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028150
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2252717997 6.1299574922
|
|||
|
2 0.2360464546 6.4231507664
|
|||
|
3 0.5422270260 14.7547479331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.954700362882178
|
|||
|
@@ 4 2 -112.943925707986068
|
|||
|
@@ 4 3 -112.637745136559914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4733
|
|||
|
|
|||
|
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 | | 0.659390 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.659374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.099039 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099041 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099041 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.099039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192193
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1810
|
|||
|
|
|||
|
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 | | 0.654905 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.654920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105847 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.105846 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113617 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190794
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.644942 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.644920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.124584 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.116529 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.116537 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.124593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189804
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063043
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.112
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.113
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2033183541 5.5325738517
|
|||
|
2 0.2238081589 6.0901298019
|
|||
|
3 0.5429491963 14.7743991871
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.976653808395454
|
|||
|
@@ 4 2 -112.956164003616863
|
|||
|
@@ 4 3 -112.637022966238391
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5326 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3845 % / 1.6592 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9232
|
|||
|
|
|||
|
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 | | 0.677775 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.677780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042543 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.042544 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046547 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4238 % / 2.0778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2429
|
|||
|
|
|||
|
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 | | -0.677686 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.677692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046750 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046751 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.054784 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6339 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9124 % / 2.4537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3580
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.670036 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.670230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.045972 |
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.062837 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.058657 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.045958 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.058640 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.062820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036694
|
|||
|
|
|||
|
|
|||
|
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 : -113.1799721625431943
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -113.0920731816547402
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.1204636536501340
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.1294081688427298
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.1293056066387663
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.1289846775898411
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.1287101563373056
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.1285603427222100
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.1285587399087404
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.1285500550740011
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.1285527322836089
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.1285508259278174
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.1285508231629677
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.128550823163
|
|||
|
Final 2-norm of the CC vector function: 4.54992540D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
|
|||
|
Total RSTAR energy: -113.1799721625
|
|||
|
|
|||
|
Total CCSD energy: -113.1285508232
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 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 0.1991821140 5.4200210309
|
|||
|
2 0.3247824563 8.8377802037
|
|||
|
3 0.4875610033 13.2672097867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.929368709194847
|
|||
|
@@ 1 2 -112.803768366837900
|
|||
|
@@ 1 3 -112.640989819859016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3322 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4701
|
|||
|
|
|||
|
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 | | -0.659853 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.659853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.124149 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059752 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.124149 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192179
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8088 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.227447 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.218022 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.223550 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.593348 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.593348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109956 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.114166 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109956 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.066958 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0855 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4110
|
|||
|
|
|||
|
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 | | 0.316748 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.835190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064576 |
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.072471 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.072471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9014
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056265
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 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 0.1452540799 3.9525645753
|
|||
|
2 0.1729417057 4.7059831991
|
|||
|
3 0.4094962162 11.1429588713
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.983296743296862
|
|||
|
@@ 1 2 -112.955609117487114
|
|||
|
@@ 1 3 -112.719054606973373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7233 % / 0.7247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2499
|
|||
|
|
|||
|
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 | | 0.677043 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.677043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198547
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1730 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2348 % / 1.5923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3303
|
|||
|
|
|||
|
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 | | -0.678819 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.678819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.083167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3244 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3006 % / 1.3750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6604
|
|||
|
|
|||
|
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 | | -0.262992 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.765988 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.401573 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.381530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.033779 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.033779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025889
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 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 0.2199760421 5.9858525975
|
|||
|
2 0.4175068367 11.3609389449
|
|||
|
3 0.4484890924 12.2040090059
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.908574781100924
|
|||
|
@@ 2 2 -112.711043986420563
|
|||
|
@@ 2 3 -112.680061730812540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0914
|
|||
|
|
|||
|
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 | | 0.937580 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.208230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070265 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.101221 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194281
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.8399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.1601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.366491 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.720854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.329984 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.149459 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.113861 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.180999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9115
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.462541 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.678468 |
|
|||
|
| 1 2 | 3 1 | 158 | | 0.251078 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.197657 |
|
|||
|
| 2 1 | 1 4 | 94 | | 0.297835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.141536 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.080337 |
|
|||
|
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.074283 |
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.098292 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.106575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066755
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 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 0.1625502605 4.4232175914
|
|||
|
2 0.3493427070 9.5060986220
|
|||
|
3 0.4119756720 11.2104282952
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.966000562680435
|
|||
|
@@ 2 2 -112.779208116130945
|
|||
|
@@ 2 3 -112.716575151190582
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2238 % / 1.0392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8418
|
|||
|
|
|||
|
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 | | 0.947993 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.238010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023937 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038688 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3879 % / 3.0681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2854
|
|||
|
|
|||
|
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 | | -0.919909 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.236779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.042908 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.090605 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038513 |
|
|||
|
| 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.038725 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.043304 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.074359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2776 % / 1.9578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.319343 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.773705 |
|
|||
|
| 1 2 | 3 1 | 158 | | 0.375132 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.311158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034321 |
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.055702 |
|
|||
|
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.036041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029903
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 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 0.2199760421 5.9858525975
|
|||
|
2 0.4175068367 11.3609389449
|
|||
|
3 0.4484890924 12.2040090059
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.908574781100938
|
|||
|
@@ 3 2 -112.711043986420577
|
|||
|
@@ 3 3 -112.680061730812540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0914
|
|||
|
|
|||
|
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 | | 0.937580 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.208230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101221 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194281
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.8399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.1601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.366491 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.720854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.113861 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.149459 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.329984 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.180999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9115
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2040 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.462541 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.678468 |
|
|||
|
| 1 3 | 3 1 | 174 | | 0.251078 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.197657 |
|
|||
|
| 3 1 | 1 4 | 94 | | 0.297835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.080337 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.141536 |
|
|||
|
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.074283 |
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.098292 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.106575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066755
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 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 0.1625502605 4.4232175914
|
|||
|
2 0.3493427070 9.5060986220
|
|||
|
3 0.4119756720 11.2104282952
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.966000562680435
|
|||
|
@@ 3 2 -112.779208116130945
|
|||
|
@@ 3 3 -112.716575151190582
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2238 % / 1.0392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8418
|
|||
|
|
|||
|
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 | | 0.947993 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.238010 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027464 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038688 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3879 % / 3.0681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2854
|
|||
|
|
|||
|
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 | | -0.919909 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.236779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038513 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.090605 |
|
|||
|
| 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.038725 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.042908 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.074359 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.043304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196514
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2776 % / 1.9578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6131
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.319343 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.773705 |
|
|||
|
| 1 3 | 3 1 | 174 | | 0.375132 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.311158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034321 |
|
|||
|
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.036041 |
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.055702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197752
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029903
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 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 0.1955067098 5.3200081951
|
|||
|
2 0.1991822810 5.4200255749
|
|||
|
3 0.5447405582 14.8231446239
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.933044113395852
|
|||
|
@@ 4 2 -112.929368542207911
|
|||
|
@@ 4 3 -112.583810264964640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4270
|
|||
|
|
|||
|
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 | | 0.659053 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.659053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.102408 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102408 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102408 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.102408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9543
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4301 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9087
|
|||
|
|
|||
|
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 | | 0.649399 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.649400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116016 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116016 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128347 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8231 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 113 | | 0.652580 |
|
|||
|
| 3 2 | 2 1 | 82 | | 0.652564 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105280 |
|
|||
|
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.077997 |
|
|||
|
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.077999 |
|
|||
|
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9413
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057770
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 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 0.1729422087 4.7059968866
|
|||
|
2 0.1894791833 5.1559908567
|
|||
|
3 0.5287610619 14.3883204112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.955608614480852
|
|||
|
@@ 4 2 -112.939071639856266
|
|||
|
@@ 4 3 -112.599789761241865
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7060 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1730 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2348 % / 1.5922 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3303
|
|||
|
|
|||
|
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 | | 0.678826 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.678818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036391 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.036390 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046773 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9637
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198165
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4594 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2321 % / 2.3085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1936
|
|||
|
|
|||
|
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 | | -0.677934 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.677922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043225 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043226 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060314 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.3861 % / 91.7938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0909
|
|||
|
|
|||
|
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 | | -0.059704 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.059700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.241771 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.860022 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.201356 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.201349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9414
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199178
|
|||
|
|
|||
|
|
|||
|
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 : -113.1285508231629677
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.1744682264374688
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.1684589410697868
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.1705523340436486
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.1717380429528816
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.1716765553874495
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.1717307916812416
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.1717463289969601
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.1717451657539186
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.1717455703310833
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.1717454195467241
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.1717455957779634
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.1717456735480027
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.1717456882818169
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.1717456972343712
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.171745697234
|
|||
|
Final 2-norm of the CC vector function: 6.50239507D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
|
|||
|
Total RSTAR energy: -113.1285508232
|
|||
|
|
|||
|
Total CC3 energy: -113.1717456972
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.487561
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2070202535 5.6333076578
|
|||
|
2 0.3230942120 8.7918407390
|
|||
|
3 0.4685570157 12.7500849793
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.964725443712751
|
|||
|
@@ 1 2 -112.848651485225375
|
|||
|
@@ 1 3 -112.703188681504685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7458
|
|||
|
|
|||
|
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 | | -0.645414 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.645414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.165415 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.089239 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165415 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187925
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.0842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.9158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.233011 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.216276 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.216027 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.537261 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.537261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179713 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.093229 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.228129 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179713 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093229 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.105862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9329
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.1127 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.8873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0723
|
|||
|
|
|||
|
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 | | 0.463124 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.703596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.149472 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.092149 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.149472 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.092149 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.086919
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.468557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.207161 5.637137
|
|||
|
2 0.322845 8.785048
|
|||
|
3 0.468793 12.756505
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.468793
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.207160 5.637119
|
|||
|
2 0.322844 8.785020
|
|||
|
3 0.468790 12.756417
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.702955978216309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.3779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.6221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7576
|
|||
|
|
|||
|
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 | | -0.645751 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.645751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.164501 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.088692 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.164501 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.088692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.5471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.4529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.232153 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.215928 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.215965 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.539919 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.539919 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.177662 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.091853 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.223327 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.177662 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.091853 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9334
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179496
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.5569 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.4431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1029
|
|||
|
|
|||
|
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 | | 0.449996 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.715169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.145493 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.090273 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.145493 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.090273 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.085891
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.322844
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208155 5.664189
|
|||
|
2 0.321743 8.755077
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.321743
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208158 5.664259
|
|||
|
2 0.321741 8.755018
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.850004708066663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8379
|
|||
|
|
|||
|
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 | | -0.647942 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.647942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.158491 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.085075 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.158491 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.085075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.1652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.8348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 222 | | 0.227316 |
|
|||
|
| 1 1 | 3 5 | 223 | | 0.213828 |
|
|||
|
| 1 1 | 4 5 | 224 | | -0.215498 |
|
|||
|
| 2 2 | 1 1 | 276 | | 0.554745 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.554745 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165164 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.083491 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.195325 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165164 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083491 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9366
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182390
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082060
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208158
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208850 5.683108
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208850
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208849 5.683069
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.962896748820128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3111 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8906
|
|||
|
|
|||
|
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 | | -0.649290 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.649290 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.154724 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082761 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.154724 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082761 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189009
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065388
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 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= 0.409496
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1617674372 4.4019158872
|
|||
|
2 0.1861331236 5.0649399394
|
|||
|
3 0.3990471870 10.8586263239
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -113.009978260002228
|
|||
|
@@ 1 2 -112.985612573675638
|
|||
|
@@ 1 3 -112.772698510212919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5953 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5301 % / 0.8746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3706
|
|||
|
|
|||
|
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 | | 0.674120 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674120 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197581
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8861 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2724 % / 2.8415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5780
|
|||
|
|
|||
|
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 | | -0.674600 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196861
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035293
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5698 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3965 % / 2.0337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3363
|
|||
|
|
|||
|
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 | | -0.278741 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.775086 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.375737 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.360550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041716 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041716 |
|
|||
|
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031658 |
|
|||
|
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031178
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.399047
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161732 4.400952
|
|||
|
2 0.186142 5.065172
|
|||
|
3 0.399159 10.861673
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.399159
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161733 4.400982
|
|||
|
2 0.186143 5.065196
|
|||
|
3 0.399158 10.861652
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.772587318663312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5166 % / 0.8740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3899
|
|||
|
|
|||
|
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 | | 0.674174 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2721 % / 2.8244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5942
|
|||
|
|
|||
|
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 | | -0.674666 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035194
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3955 % / 2.0305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3419
|
|||
|
|
|||
|
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 | | -0.278712 |
|
|||
|
| 1 1 | 2 5 | 222 | | -0.775102 |
|
|||
|
| 1 1 | 3 5 | 223 | | -0.375792 |
|
|||
|
| 1 1 | 4 5 | 224 | | 0.360609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041649 |
|
|||
|
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041649 |
|
|||
|
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031631 |
|
|||
|
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031151
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.186143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161222 4.387066
|
|||
|
2 0.186382 5.071708
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.186382
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161223 4.387112
|
|||
|
2 0.186383 5.071745
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.985362500757020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3046 % / 0.8654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7144
|
|||
|
|
|||
|
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 | | 0.674991 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.087198 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2691 % / 2.5479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8735
|
|||
|
|
|||
|
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 | | -0.675722 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.675722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.115182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033568
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.161223
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.161183 4.386011
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -113.010562768444103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2860 % / 0.8645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7455
|
|||
|
|
|||
|
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 | | 0.675062 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.675062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.086356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029329
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 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= 0.448489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2203609759 5.9963271814
|
|||
|
2 0.3751433699 10.2081703724
|
|||
|
3 0.4485826848 12.2065557871
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.951384721287624
|
|||
|
@@ 2 2 -112.796602327324933
|
|||
|
@@ 2 3 -112.723163012395020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3028
|
|||
|
|
|||
|
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 | | 0.928669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.1708 %
|
|||
|
|
|||
|
Double Excitation Contribution : 57.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8539
|
|||
|
|
|||
|
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 | | 0.610246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268801 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.325234 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.729806 |
|
|||
|
| 1 2 | 3 1 | 158 | | 0.288723 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.241327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 |
|
|||
|
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 |
|
|||
|
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090626
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.448583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220360 5.996308
|
|||
|
2 0.375140 10.208065
|
|||
|
3 0.448582 12.206540
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.723163609594621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3028
|
|||
|
|
|||
|
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 | | 0.928669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.1705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 57.8295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8539
|
|||
|
|
|||
|
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 | | 0.610246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268802 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 156 | | 0.325234 |
|
|||
|
| 1 2 | 2 1 | 157 | | 0.729807 |
|
|||
|
| 1 2 | 3 1 | 158 | | 0.288724 |
|
|||
|
| 1 2 | 4 1 | 159 | | -0.241328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 |
|
|||
|
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 |
|
|||
|
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090626
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.375140
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220860 6.009897
|
|||
|
2 0.377696 10.277642
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.377696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220842 6.009416
|
|||
|
2 0.377612 10.275352
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.794133451644825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3458
|
|||
|
|
|||
|
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 | | 0.929526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.100791 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.136693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9474
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 56.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8700
|
|||
|
|
|||
|
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 | | 0.616013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.525713 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.262167 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.328407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9124
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150886
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.220842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.221866 6.037283
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.221866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.221860 6.037118
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.949885689675526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4252
|
|||
|
|
|||
|
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 | | 0.930995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096848 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191985
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 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= 0.411976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1627812859 4.4295041121
|
|||
|
2 0.3322375361 9.0406432434
|
|||
|
3 0.3866550167 10.5214182173
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -113.008964411360807
|
|||
|
@@ 2 2 -112.839508161148217
|
|||
|
@@ 2 3 -112.785090680489660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3574 % / 1.6476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9912
|
|||
|
|
|||
|
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 | | 0.944110 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.220356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036974 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055692 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036835 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.032100 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.7570 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2479 % / 11.9951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4538
|
|||
|
|
|||
|
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 | | -0.859048 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.213785 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.218241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.129976 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.193166 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.079116 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.087258 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.203980 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4401 % / 51.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.225475 |
|
|||
|
| 1 2 | 4 1 | 159 | | 0.130508 |
|
|||
|
| 2 1 | 1 4 | 94 | | -0.510778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.429323 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260020 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.166960 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.460255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9058
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156230
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.386655
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163003 4.435532
|
|||
|
2 0.332817 9.056404
|
|||
|
3 0.387622 10.547730
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162996 4.435343
|
|||
|
2 0.332796 9.055833
|
|||
|
3 0.387587 10.546791
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.784158259464107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3549 % / 1.6368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0149
|
|||
|
|
|||
|
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 | | 0.944225 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.220588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036726 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055417 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036580 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031986 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.0393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1733 % / 11.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4825
|
|||
|
|
|||
|
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 | | -0.861181 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.214282 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.215443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.127579 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.190935 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.078250 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086925 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.202141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4821 % / 51.5285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 157 | | -0.232491 |
|
|||
|
| 1 2 | 3 1 | 158 | | -0.125415 |
|
|||
|
| 1 2 | 4 1 | 159 | | 0.133407 |
|
|||
|
| 2 1 | 1 4 | 94 | | -0.506247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.427630 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260652 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.168401 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.461011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9141
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156219
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.332796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163462 4.448038
|
|||
|
2 0.333975 9.087920
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.333975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163456 4.447853
|
|||
|
2 0.333955 9.087383
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.837790517333488
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3500 % / 1.6143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0645
|
|||
|
|
|||
|
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 | | 0.944466 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.221048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036214 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.054833 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036063 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031745 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0265 % / 11.3637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5433
|
|||
|
|
|||
|
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 | | -0.865417 |
|
|||
|
| 2 1 | 2 4 | 95 | | -0.215295 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.209795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.122736 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.186460 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.076473 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086126 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.198236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073185
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163456
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164766 4.483506
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164761 4.483364
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -113.006985100678691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3370 % / 1.5534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2041
|
|||
|
|
|||
|
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 | | 0.945103 |
|
|||
|
| 2 1 | 2 5 | 126 | | 0.222300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034860 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053284 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.034612 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031041 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027498
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 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= 0.448489
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2203609759 5.9963271814
|
|||
|
2 0.3751433699 10.2081703724
|
|||
|
3 0.4485826848 12.2065557871
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.951384721287639
|
|||
|
@@ 3 2 -112.796602327324948
|
|||
|
@@ 3 3 -112.723163012395020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3028
|
|||
|
|
|||
|
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 | | 0.928669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.1708 %
|
|||
|
|
|||
|
Double Excitation Contribution : 57.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8539
|
|||
|
|
|||
|
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 | | 0.610246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268801 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.325234 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.729806 |
|
|||
|
| 1 3 | 3 1 | 174 | | 0.288723 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.241327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177765 |
|
|||
|
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 |
|
|||
|
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090626
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.448583
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220360 5.996308
|
|||
|
2 0.375140 10.208065
|
|||
|
3 0.448582 12.206540
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.723163609594607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3028
|
|||
|
|
|||
|
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 | | 0.928669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9471
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191419
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 42.1705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 57.8295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8539
|
|||
|
|
|||
|
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 | | 0.610246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268802 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329209 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9139
|
|||
|
|
|||
|
Printed all single excitations greater than 0.129878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.152091
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 172 | | 0.325234 |
|
|||
|
| 1 3 | 2 1 | 173 | | 0.729807 |
|
|||
|
| 1 3 | 3 1 | 174 | | 0.288724 |
|
|||
|
| 1 3 | 4 1 | 175 | | -0.241328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177762 |
|
|||
|
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 |
|
|||
|
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9483
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090626
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.375140
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220860 6.009897
|
|||
|
2 0.377696 10.277642
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.377696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.220842 6.009416
|
|||
|
2 0.377612 10.275352
|
|||
|
|
|||
|
Converged root to diff. 0.000084 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.794133451644825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3458
|
|||
|
|
|||
|
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 | | 0.929526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136693 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.100791 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9474
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057273
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 56.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8700
|
|||
|
|
|||
|
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 | | 0.616013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.262167 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.525713 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.328407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9124
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131276
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150886
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.220842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.221866 6.037283
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.221866
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.221860 6.037118
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.949885689675526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0371 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4252
|
|||
|
|
|||
|
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 | | 0.930995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132670 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9478
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191985
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 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= 0.411976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1627812859 4.4295041121
|
|||
|
2 0.3322375361 9.0406432434
|
|||
|
3 0.3866550167 10.5214182173
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -113.008964411360807
|
|||
|
@@ 3 2 -112.839508161148231
|
|||
|
@@ 3 3 -112.785090680489674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4295 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3574 % / 1.6476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9912
|
|||
|
|
|||
|
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 | | 0.944110 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.220356 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036835 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055692 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039510 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036974 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.032100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197985
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.7570 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2479 % / 11.9951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4538
|
|||
|
|
|||
|
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 | | -0.859048 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.213785 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.218241 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079116 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.193166 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.129976 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.203980 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.087258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185210
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4401 % / 51.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.225475 |
|
|||
|
| 1 3 | 4 1 | 175 | | 0.130508 |
|
|||
|
| 3 1 | 1 4 | 94 | | -0.510778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.429323 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260020 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.460255 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.166960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9058
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156230
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.386655
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163003 4.435532
|
|||
|
2 0.332817 9.056404
|
|||
|
3 0.387622 10.547730
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162996 4.435343
|
|||
|
2 0.332796 9.055833
|
|||
|
3 0.387587 10.546791
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.784158259464121
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0083 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3549 % / 1.6368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0149
|
|||
|
|
|||
|
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 | | 0.944225 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.220588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036580 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055417 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039286 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036726 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.0393 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1733 % / 11.7874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4825
|
|||
|
|
|||
|
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 | | -0.861181 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.214282 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.215443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.078250 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.190935 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.127579 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.202141 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.074728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4821 % / 51.5285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 173 | | -0.232491 |
|
|||
|
| 1 3 | 3 1 | 174 | | -0.125415 |
|
|||
|
| 1 3 | 4 1 | 175 | | 0.133407 |
|
|||
|
| 3 1 | 1 4 | 94 | | -0.506247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.427630 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260652 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.461011 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.168401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9141
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156219
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.332796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163462 4.448038
|
|||
|
2 0.333975 9.087920
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.333975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163456 4.447853
|
|||
|
2 0.333955 9.087383
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.837790517333502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3500 % / 1.6143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0645
|
|||
|
|
|||
|
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 | | 0.944466 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.221048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036063 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.054833 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038817 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036214 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031745 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6099 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0265 % / 11.3637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5433
|
|||
|
|
|||
|
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 | | -0.865417 |
|
|||
|
| 3 1 | 2 4 | 95 | | -0.215295 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.209795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076473 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.186460 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.122736 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.198236 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073185
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163456
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164766 4.483506
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164761 4.483364
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -113.006985100678705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3370 % / 1.5534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2041
|
|||
|
|
|||
|
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 | | 0.945103 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.222300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.034612 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.053284 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037463 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034860 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198101
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027498
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 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= 0.544741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2035984726 5.5401962630
|
|||
|
2 0.2065747564 5.6211850657
|
|||
|
3 0.4672496926 12.7145109064
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.968147224613844
|
|||
|
@@ 4 2 -112.965170940787829
|
|||
|
@@ 4 3 -112.704496004667305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.9343 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.0657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4717
|
|||
|
|
|||
|
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 | | 0.636407 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.636407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.149669 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.149669 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.149669 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.149669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9485
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185401
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2152
|
|||
|
|
|||
|
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 | | 0.626008 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.626008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156886 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.156886 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.170314 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.170314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7145 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5034 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1235
|
|||
|
|
|||
|
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 | | 0.040152 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.040152 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.098012 |
|
|||
|
| 4 1 | 3 5 | 67 | | -0.035845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9211
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198491
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.467250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203994 5.550948
|
|||
|
2 0.207170 5.637384
|
|||
|
3 0.471029 12.817360
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.471029
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203972 5.550365
|
|||
|
2 0.207140 5.636573
|
|||
|
3 0.470852 12.812546
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.470852
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.203974 5.550408
|
|||
|
2 0.207142 5.636622
|
|||
|
3 0.470861 12.812772
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.700884964429505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.4970 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.5030 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5310
|
|||
|
|
|||
|
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 | | 0.638547 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.638547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145699 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145699 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145699 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186008
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.6225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.3775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2596
|
|||
|
|
|||
|
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 | | 0.628138 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.628138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.153415 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.153415 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166830 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.166830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9444
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5324 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.4676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1248
|
|||
|
|
|||
|
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 | | 0.039240 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.039240 |
|
|||
|
| 4 1 | 1 5 | 65 | | -0.100057 |
|
|||
|
| 4 1 | 3 5 | 67 | | -0.036251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9209
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198462
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.207142
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.205200 5.583777
|
|||
|
2 0.208856 5.683260
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.205189 5.583466
|
|||
|
2 0.208844 5.682934
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.962901699262090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.9023 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.0977 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6956
|
|||
|
|
|||
|
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 | | 0.643858 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.643858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135430 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135430 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135430 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.0411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.9589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3843
|
|||
|
|
|||
|
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 | | 0.633580 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.633580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.144288 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.144288 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.157613 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.157613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9456
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077353
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.205189
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.205208 5.584000
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.966537478373240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.9150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.0850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6972
|
|||
|
|
|||
|
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 | | 0.643905 |
|
|||
|
| 3 2 | 1 1 | 81 | | -0.643905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135341 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135341 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135341 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069527
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 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= 0.528761
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1860944508 5.0638875994
|
|||
|
2 0.1985785930 5.4035983902
|
|||
|
3 0.4212532025 11.4628827438
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.985651246458701
|
|||
|
@@ 4 2 -112.973167104225197
|
|||
|
@@ 4 3 -112.750492494700978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2739 % / 3.0751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3721
|
|||
|
|
|||
|
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 | | 0.673705 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.673705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.058448 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058448 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073572 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073572 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6531 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2882 % / 4.0587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6909
|
|||
|
|
|||
|
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 | | -0.671750 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.671750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.064062 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.064062 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.086110 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4629 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.3939 % / 91.4362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1088
|
|||
|
|
|||
|
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 | | -0.074258 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.074258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243042 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864911 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207684 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021632
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198827
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.421253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186129 5.064825
|
|||
|
2 0.199092 5.417571
|
|||
|
3 0.426692 11.610889
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.426692
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186123 5.064676
|
|||
|
2 0.199065 5.416843
|
|||
|
3 0.426431 11.603791
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.426431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186121 5.064618
|
|||
|
2 0.199063 5.416793
|
|||
|
3 0.426444 11.604133
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.745301639877766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8570 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2727 % / 2.8703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5513
|
|||
|
|
|||
|
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 | | 0.674491 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.674491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.055344 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.055344 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070326 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9622
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8852 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2852 % / 3.8296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8273
|
|||
|
|
|||
|
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 | | -0.672641 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.672641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061087 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061087 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.083057 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.083057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.4281 % / 91.4413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1069
|
|||
|
|
|||
|
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 | | -0.072993 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.072993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.199605 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243636 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864699 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207522 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198866
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.199063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186364 5.071227
|
|||
|
2 0.200064 5.444030
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.200064
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186370 5.071384
|
|||
|
2 0.200070 5.444168
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.971676195160043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2693 % / 2.5614 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8589
|
|||
|
|
|||
|
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 | | 0.675670 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.675670 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050482 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050482 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065154 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.065154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197149
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2792 % / 3.4736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0642
|
|||
|
|
|||
|
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 | | -0.674020 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.674020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056375 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.056375 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.078077 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.078077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038745
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.186370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186380 5.071661
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.985365596418276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2690 % / 2.5490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8726
|
|||
|
|
|||
|
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 | | 0.675718 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.675718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050276 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050276 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064947 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.064947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197162
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033573
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
Total MP2 energy: -113.1448463536
|
|||
|
Total CC2 energy: -113.1799721625
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2360465 | 6.42315 | 51806.215 | 93.41 |
|
|||
|
| ^1A1 | 2 | 0.2965701 | 8.07008 | 65089.612 | 88.92 |
|
|||
|
| ^1A1 | 3 | 0.4732229 | 12.87705 | 103860.432 | 93.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1771899 | 4.82158 | 38888.692 | 98.26 |
|
|||
|
| ^3A1 | 2 | 0.2033214 | 5.53266 | 44623.899 | 97.96 |
|
|||
|
| ^3A1 | 3 | 0.4134176 | 11.24967 | 90734.676 | 98.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 |
|
|||
|
| ^1B1 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 |
|
|||
|
| ^1B1 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 |
|
|||
|
| ^3B1 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 |
|
|||
|
| ^3B1 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 |
|
|||
|
| ^1B2 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 |
|
|||
|
| ^1B2 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 |
|
|||
|
| ^3B2 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 |
|
|||
|
| ^3B2 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2252718 | 6.12996 | 49441.445 | 92.35 |
|
|||
|
| ^1A2 | 2 | 0.2360465 | 6.42315 | 51806.208 | 91.01 |
|
|||
|
| ^1A2 | 3 | 0.5422270 | 14.75475 | 119005.076 | 90.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.2033184 | 5.53257 | 44623.220 | 97.96 |
|
|||
|
| ^3A2 | 2 | 0.2238082 | 6.09013 | 49120.213 | 97.50 |
|
|||
|
| ^3A2 | 3 | 0.5429492 | 14.77440 | 119163.574 | 96.63 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9439256757
|
|||
|
2 ^1A1 -112.8834020639
|
|||
|
3 ^1A1 -112.7067492127
|
|||
|
1 ^3A1 -113.0027822409
|
|||
|
2 ^3A1 -112.9766507177
|
|||
|
3 ^3A1 -112.7665545539
|
|||
|
1 ^1B1 -112.9486102932
|
|||
|
2 ^1B1 -112.7417142680
|
|||
|
3 ^1B1 -112.7160920176
|
|||
|
1 ^3B1 -113.0014621185
|
|||
|
2 ^3B1 -112.8215077513
|
|||
|
3 ^3B1 -112.7411344919
|
|||
|
1 ^1B2 -112.9486102932
|
|||
|
2 ^1B2 -112.7417142680
|
|||
|
3 ^1B2 -112.7160920176
|
|||
|
1 ^3B2 -113.0014621185
|
|||
|
2 ^3B2 -112.8215077513
|
|||
|
3 ^3B2 -112.7411344919
|
|||
|
1 ^1A2 -112.9547003629
|
|||
|
2 ^1A2 -112.9439257080
|
|||
|
3 ^1A2 -112.6377451366
|
|||
|
1 ^3A2 -112.9766538084
|
|||
|
2 ^3A2 -112.9561640036
|
|||
|
3 ^3A2 -112.6370229662
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
Total RSTAR energy: -113.1799721625
|
|||
|
Total CCSD energy: -113.1285508232
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1991821 | 5.42002 | 43715.421 | 92.33 |
|
|||
|
| ^1A1 | 2 | 0.3247825 | 8.83778 | 71281.509 | 91.81 |
|
|||
|
| ^1A1 | 3 | 0.4875610 | 13.26721 | 107007.270 | 92.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1452541 | 3.95256 | 31879.585 | 98.55 |
|
|||
|
| ^3A1 | 2 | 0.1729417 | 4.70598 | 37956.317 | 98.17 |
|
|||
|
| ^3A1 | 3 | 0.4094962 | 11.14296 | 89874.030 | 98.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 |
|
|||
|
| ^1B1 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 |
|
|||
|
| ^1B1 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 |
|
|||
|
| ^3B1 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 |
|
|||
|
| ^3B1 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 |
|
|||
|
| ^1B2 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 |
|
|||
|
| ^1B2 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 |
|
|||
|
| ^3B2 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 |
|
|||
|
| ^3B2 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1955067 | 5.32001 | 42908.763 | 92.15 |
|
|||
|
| ^1A2 | 2 | 0.1991823 | 5.42003 | 43715.457 | 89.43 |
|
|||
|
| ^1A2 | 3 | 0.5447406 | 14.82314 | 119556.732 | 91.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1729422 | 4.70600 | 37956.427 | 98.17 |
|
|||
|
| ^3A2 | 2 | 0.1894792 | 5.15599 | 41585.874 | 97.46 |
|
|||
|
| ^3A2 | 3 | 0.5287611 | 14.38832 | 116049.638 | 0.82 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9293687092
|
|||
|
2 ^1A1 -112.8037683668
|
|||
|
3 ^1A1 -112.6409898199
|
|||
|
1 ^3A1 -112.9832967433
|
|||
|
2 ^3A1 -112.9556091175
|
|||
|
3 ^3A1 -112.7190546070
|
|||
|
1 ^1B1 -112.9085747811
|
|||
|
2 ^1B1 -112.7110439864
|
|||
|
3 ^1B1 -112.6800617308
|
|||
|
1 ^3B1 -112.9660005627
|
|||
|
2 ^3B1 -112.7792081161
|
|||
|
3 ^3B1 -112.7165751512
|
|||
|
1 ^1B2 -112.9085747811
|
|||
|
2 ^1B2 -112.7110439864
|
|||
|
3 ^1B2 -112.6800617308
|
|||
|
1 ^3B2 -112.9660005627
|
|||
|
2 ^3B2 -112.7792081161
|
|||
|
3 ^3B2 -112.7165751512
|
|||
|
1 ^1A2 -112.9330441134
|
|||
|
2 ^1A2 -112.9293685422
|
|||
|
3 ^1A2 -112.5838102650
|
|||
|
1 ^3A2 -112.9556086145
|
|||
|
2 ^3A2 -112.9390716399
|
|||
|
3 ^3A2 -112.5997897612
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6408650119
|
|||
|
Total RSTAR energy: -113.1285508232
|
|||
|
Total CC3 energy: -113.1717456972
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2088489 | 5.68307 | 45837.046 | 89.31 |
|
|||
|
| ^1A1 | 2 | 0.3217410 | 8.75502 | 70613.984 | 83.17 |
|
|||
|
| ^1A1 | 3 | 0.4687897 | 12.75642 | 102887.450 | 81.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1611829 | 4.38601 | 35375.564 | 97.85 |
|
|||
|
| ^3A1 | 2 | 0.1863832 | 5.07174 | 40906.383 | 97.18 |
|
|||
|
| ^3A1 | 3 | 0.3991584 | 10.86165 | 87605.137 | 97.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 |
|
|||
|
| ^1B1 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 |
|
|||
|
| ^1B1 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 |
|
|||
|
| ^3B1 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 |
|
|||
|
| ^3B1 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 |
|
|||
|
| ^1B2 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 |
|
|||
|
| ^1B2 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 |
|
|||
|
| ^3B2 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 |
|
|||
|
| ^3B2 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2052082 | 5.58400 | 45037.998 | 87.91 |
|
|||
|
| ^1A2 | 2 | 0.2088440 | 5.68293 | 45835.959 | 85.04 |
|
|||
|
| ^1A2 | 3 | 0.4708607 | 12.81277 | 103341.985 | 1.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1863801 | 5.07166 | 40905.704 | 97.18 |
|
|||
|
| ^3A2 | 2 | 0.2000695 | 5.44417 | 43910.180 | 96.25 |
|
|||
|
| ^3A2 | 3 | 0.4264441 | 11.60413 | 93593.651 | 1.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9628967488
|
|||
|
2 ^1A1 -112.8500047081
|
|||
|
3 ^1A1 -112.7029559782
|
|||
|
1 ^3A1 -113.0105627684
|
|||
|
2 ^3A1 -112.9853625008
|
|||
|
3 ^3A1 -112.7725873187
|
|||
|
1 ^1B1 -112.9498856897
|
|||
|
2 ^1B1 -112.7941334516
|
|||
|
3 ^1B1 -112.7231636096
|
|||
|
1 ^3B1 -113.0069851007
|
|||
|
2 ^3B1 -112.8377905173
|
|||
|
3 ^3B1 -112.7841582595
|
|||
|
1 ^1B2 -112.9498856897
|
|||
|
2 ^1B2 -112.7941334516
|
|||
|
3 ^1B2 -112.7231636096
|
|||
|
1 ^3B2 -113.0069851007
|
|||
|
2 ^3B2 -112.8377905173
|
|||
|
3 ^3B2 -112.7841582595
|
|||
|
1 ^1A2 -112.9665374784
|
|||
|
2 ^1A2 -112.9629016993
|
|||
|
3 ^1A2 -112.7008849644
|
|||
|
1 ^3A2 -112.9853655964
|
|||
|
2 ^3A2 -112.9716761952
|
|||
|
3 ^3A2 -112.7453016399
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 118178.588 29725.391
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:23:26 2020
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 32 hours 49 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 8 hours 15 minutes 27 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:23:26 2020
|
|||
|
Host name : nazare066.cluster
|