16211 lines
662 KiB
Plaintext
16211 lines
662 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) : Thu Jan 23 09:19:19 2020
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Host name : nazare013.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/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.MAX IT
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100
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 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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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.900
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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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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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 = 9 :
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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: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.45000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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Isotopic Masses
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---------------
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F _1 18.998403
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F _2 18.998403
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|
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Total mass: 37.996806 amu
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Natural abundance: 100.000 %
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|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 166 140
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.534614 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.534614
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 22.370998 0.000000 1.000000 0.000000
|
|||
|
IC 22.370998 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 22590.81 MHz ( 0.753548 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 27.931034482759 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F s 9 + 10
|
|||
|
6 F pz 15 - 16
|
|||
|
7 F pz 21 - 22
|
|||
|
8 F pz 27 - 28
|
|||
|
9 F pz 33 - 34
|
|||
|
10 F dxx 35 + 36
|
|||
|
11 F dyy 41 + 42
|
|||
|
12 F dzz 45 + 46
|
|||
|
13 F dxx 47 + 48
|
|||
|
14 F dyy 53 + 54
|
|||
|
15 F dzz 57 + 58
|
|||
|
16 F dxx 59 + 60
|
|||
|
17 F dyy 65 + 66
|
|||
|
18 F dzz 69 + 70
|
|||
|
19 F fxxz 75 - 76
|
|||
|
20 F fyyz 85 - 86
|
|||
|
21 F fzzz 89 - 90
|
|||
|
22 F fxxz 95 - 96
|
|||
|
23 F fyyz 105 - 106
|
|||
|
24 F fzzz 109 - 110
|
|||
|
25 F g500 111 + 112
|
|||
|
26 F g500 117 + 118
|
|||
|
27 F g500 121 + 122
|
|||
|
28 F g500 131 + 132
|
|||
|
29 F g500 135 + 136
|
|||
|
30 F g500 139 + 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
31 F px 11 + 12
|
|||
|
32 F px 17 + 18
|
|||
|
33 F px 23 + 24
|
|||
|
34 F px 29 + 30
|
|||
|
35 F dxz 39 - 40
|
|||
|
36 F dxz 51 - 52
|
|||
|
37 F dxz 63 - 64
|
|||
|
38 F fxxx 71 + 72
|
|||
|
39 F fxyy 77 + 78
|
|||
|
40 F fxzz 81 + 82
|
|||
|
41 F fxxx 91 + 92
|
|||
|
42 F fxyy 97 + 98
|
|||
|
43 F fxzz 101 + 102
|
|||
|
44 F g500 115 - 116
|
|||
|
45 F g500 125 - 126
|
|||
|
46 F g500 129 - 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
47 F py 13 + 14
|
|||
|
48 F py 19 + 20
|
|||
|
49 F py 25 + 26
|
|||
|
50 F py 31 + 32
|
|||
|
51 F dyz 43 - 44
|
|||
|
52 F dyz 55 - 56
|
|||
|
53 F dyz 67 - 68
|
|||
|
54 F fxxy 73 + 74
|
|||
|
55 F fyyy 83 + 84
|
|||
|
56 F fyzz 87 + 88
|
|||
|
57 F fxxy 93 + 94
|
|||
|
58 F fyyy 103 + 104
|
|||
|
59 F fyzz 107 + 108
|
|||
|
60 F g500 119 - 120
|
|||
|
61 F g500 133 - 134
|
|||
|
62 F g500 137 - 138
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
63 F dxy 37 + 38
|
|||
|
64 F dxy 49 + 50
|
|||
|
65 F dxy 61 + 62
|
|||
|
66 F fxyz 79 - 80
|
|||
|
67 F fxyz 99 - 100
|
|||
|
68 F g500 113 + 114
|
|||
|
69 F g500 123 + 124
|
|||
|
70 F g500 127 + 128
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
71 F s 1 - 2
|
|||
|
72 F s 3 - 4
|
|||
|
73 F s 5 - 6
|
|||
|
74 F s 7 - 8
|
|||
|
75 F s 9 - 10
|
|||
|
76 F pz 15 + 16
|
|||
|
77 F pz 21 + 22
|
|||
|
78 F pz 27 + 28
|
|||
|
79 F pz 33 + 34
|
|||
|
80 F dxx 35 - 36
|
|||
|
81 F dyy 41 - 42
|
|||
|
82 F dzz 45 - 46
|
|||
|
83 F dxx 47 - 48
|
|||
|
84 F dyy 53 - 54
|
|||
|
85 F dzz 57 - 58
|
|||
|
86 F dxx 59 - 60
|
|||
|
87 F dyy 65 - 66
|
|||
|
88 F dzz 69 - 70
|
|||
|
89 F fxxz 75 + 76
|
|||
|
90 F fyyz 85 + 86
|
|||
|
91 F fzzz 89 + 90
|
|||
|
92 F fxxz 95 + 96
|
|||
|
93 F fyyz 105 + 106
|
|||
|
94 F fzzz 109 + 110
|
|||
|
95 F g500 111 - 112
|
|||
|
96 F g500 117 - 118
|
|||
|
97 F g500 121 - 122
|
|||
|
98 F g500 131 - 132
|
|||
|
99 F g500 135 - 136
|
|||
|
100 F g500 139 - 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
101 F px 11 - 12
|
|||
|
102 F px 17 - 18
|
|||
|
103 F px 23 - 24
|
|||
|
104 F px 29 - 30
|
|||
|
105 F dxz 39 + 40
|
|||
|
106 F dxz 51 + 52
|
|||
|
107 F dxz 63 + 64
|
|||
|
108 F fxxx 71 - 72
|
|||
|
109 F fxyy 77 - 78
|
|||
|
110 F fxzz 81 - 82
|
|||
|
111 F fxxx 91 - 92
|
|||
|
112 F fxyy 97 - 98
|
|||
|
113 F fxzz 101 - 102
|
|||
|
114 F g500 115 + 116
|
|||
|
115 F g500 125 + 126
|
|||
|
116 F g500 129 + 130
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
117 F py 13 - 14
|
|||
|
118 F py 19 - 20
|
|||
|
119 F py 25 - 26
|
|||
|
120 F py 31 - 32
|
|||
|
121 F dyz 43 + 44
|
|||
|
122 F dyz 55 + 56
|
|||
|
123 F dyz 67 + 68
|
|||
|
124 F fxxy 73 - 74
|
|||
|
125 F fyyy 83 - 84
|
|||
|
126 F fyzz 87 - 88
|
|||
|
127 F fxxy 93 - 94
|
|||
|
128 F fyyy 103 - 104
|
|||
|
129 F fyzz 107 - 108
|
|||
|
130 F g500 119 + 120
|
|||
|
131 F g500 133 + 134
|
|||
|
132 F g500 137 + 138
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
133 F dxy 37 - 38
|
|||
|
134 F dxy 49 - 50
|
|||
|
135 F dxy 61 - 62
|
|||
|
136 F fxyz 79 + 80
|
|||
|
137 F fxyz 99 + 100
|
|||
|
138 F g500 113 - 114
|
|||
|
139 F g500 123 - 124
|
|||
|
140 F g500 127 - 128
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
|||
|
HERMIT - Megabytes written: 71.348
|
|||
|
|
|||
|
Time used in TWOINT is 2.37 seconds
|
|||
|
Total CPU time used in HERMIT: 2.56 seconds
|
|||
|
Total wall time used in HERMIT: 0.65 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.384764 -1.733175 -0.796794
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.786131
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.786131
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.383930 -1.480025 -0.591711
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.673869
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.673869
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 09:19:19 2020
|
|||
|
Host name : nazare013.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ 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 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
|||
|
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 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 0.22 seconds
|
|||
|
WALL time used in FORMSUP is 0.22 seconds
|
|||
|
@ 1 -198.650795754 1.93D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002195
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.740198554 3.67D-01 -8.94D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001120
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.744624577 7.12D-02 -4.43D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.002216
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.745053467 2.63D-02 -4.29D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001659
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.745088699 5.90D-03 -3.52D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001854
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.745090387 8.02D-04 -1.69D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001805
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.745090429 7.40D-05 -4.19D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001809
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.745090429 6.72D-06 -2.80D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001809
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.745090429 7.64D-07 -4.04D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.745090429242 7.64D-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 : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.43730399 -1.71417563 -0.70768467 0.45281904 0.66700662
|
|||
|
1.45940282 1.83424016 1.99513156 2.20526774 3.92808570
|
|||
|
4.19954377 5.07637171 5.20226398 5.27374845 6.25031018
|
|||
|
11.12786224 11.72306146 11.75079855 11.91719307 14.18084979
|
|||
|
14.82202792 14.88563517 14.99328645
|
|||
|
|
|||
|
2 B3u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
|
|||
|
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
|
|||
|
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
|
|||
|
33.76323718
|
|||
|
|
|||
|
3 B2u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
|
|||
|
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
|
|||
|
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
|
|||
|
33.76323718
|
|||
|
|
|||
|
4 B1g 1.45940282 4.19954377 5.20226398 11.75079855 11.91719307
|
|||
|
14.88563517 14.99328645 31.19893260
|
|||
|
|
|||
|
5 B1u -26.43711540 -1.52565514 0.00689087 0.52362811 0.88545847
|
|||
|
1.69493282 2.02044947 2.31755564 3.23001079 4.76826861
|
|||
|
5.10774596 5.35115637 5.42569698 5.72831898 7.20566274
|
|||
|
11.21450840 11.91933423 11.97507667 12.53501203 14.58494745
|
|||
|
14.90556495 15.12406073
|
|||
|
|
|||
|
6 B2g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
|
|||
|
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
|
|||
|
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
|
|||
|
34.14175855
|
|||
|
|
|||
|
7 B3g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
|
|||
|
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
|
|||
|
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
|
|||
|
34.14175855
|
|||
|
|
|||
|
8 Au 1.69493282 4.76826861 5.35115637 11.91933423 11.97507667
|
|||
|
14.90556495 15.32840150 31.35224420
|
|||
|
|
|||
|
E(LUMO) : 0.00689087 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.68685773 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.69374860 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.568 0.304
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.745090429242
|
|||
|
@ Nuclear repulsion: 27.931034482759
|
|||
|
@ Electronic energy: -226.676124912000
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000763630
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 09:19:20 2020
|
|||
|
Host name : nazare013.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 23Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7082 -0.0051 0.0019 -0.0863 0.0184 0.0000 0.0924
|
|||
|
2 F :s 0.0040 0.6606 0.1370 -0.0497 0.0249 0.0000 0.6794
|
|||
|
3 F :s -0.0001 0.0025 -0.0021 0.8685 -0.2406 -0.0000 -0.8490
|
|||
|
4 F :s -0.0013 0.0042 -0.0036 -0.0481 0.0025 -0.0000 1.1531
|
|||
|
5 F :s -0.0017 -0.0233 0.0764 -3.1191 0.5446 -0.0000 1.0332
|
|||
|
6 F :pz -0.0040 -0.0602 0.6315 0.0715 0.2726 -0.0000 -0.1730
|
|||
|
7 F :pz 0.0020 -0.0002 -0.0111 -0.1040 -0.6271 0.0000 0.3225
|
|||
|
8 F :pz 0.0026 -0.0022 0.0297 0.5218 2.8192 -0.0000 -1.4765
|
|||
|
9 F :pz 0.0009 0.0084 -0.0003 -0.3043 -1.3183 0.0000 0.5007
|
|||
|
10 F :dxx -0.0006 0.0014 0.0008 0.0318 -0.0068 -0.0034 -0.0263
|
|||
|
11 F :dyy -0.0006 0.0014 0.0008 0.0318 -0.0068 0.0034 -0.0263
|
|||
|
12 F :dzz -0.0001 0.0013 -0.0014 0.0311 -0.0063 -0.0000 -0.0329
|
|||
|
13 F :dxx 0.0013 -0.0019 0.0005 0.0582 -0.0119 -0.0280 -0.0394
|
|||
|
14 F :dyy 0.0013 -0.0019 0.0005 0.0582 -0.0119 0.0280 -0.0394
|
|||
|
15 F :dzz -0.0008 0.0009 -0.0035 0.0655 -0.0344 0.0000 -0.1045
|
|||
|
16 F :dxx 0.0001 0.0010 -0.0017 0.5703 -0.1510 -0.3572 -0.2657
|
|||
|
17 F :dyy 0.0001 0.0010 -0.0017 0.5703 -0.1510 0.3572 -0.2657
|
|||
|
18 F :dzz 0.0001 0.0064 -0.0204 0.5781 -0.1821 -0.0000 -0.7830
|
|||
|
19 F :fxxz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 -0.0011 0.0037
|
|||
|
20 F :fyyz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 0.0011 0.0037
|
|||
|
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 -0.0109 -0.0000 0.0085
|
|||
|
22 F :fxxz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 0.0097 0.1679
|
|||
|
23 F :fyyz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 -0.0097 0.1679
|
|||
|
24 F :fzzz -0.0001 -0.0016 0.0008 -0.0536 -0.2945 0.0000 0.1380
|
|||
|
25 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 0.0077 -0.0132
|
|||
|
26 F :g500 -0.0003 0.0005 0.0002 0.0215 -0.0065 0.0000 -0.0265
|
|||
|
27 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 0.0069 -0.0174
|
|||
|
28 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 -0.0077 -0.0132
|
|||
|
29 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 -0.0069 -0.0174
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s 0.2126 -0.0045 0.0929 0.0000 -0.3655 -0.0000
|
|||
|
2 F :s 1.2101 0.0398 0.1355 0.0000 -0.7857 -0.0000
|
|||
|
3 F :s -2.1613 -0.0908 -1.4779 -0.0000 4.9639 0.0000
|
|||
|
4 F :s 2.2037 0.1028 2.4392 0.0000 -8.0306 -0.0000
|
|||
|
5 F :s 3.4747 -0.0023 0.7518 0.0000 -2.5987 0.0000
|
|||
|
6 F :pz 0.1044 -0.7352 0.3135 -0.0000 0.2851 -0.0000
|
|||
|
7 F :pz -0.1438 -1.7732 -0.5767 0.0000 -0.5741 0.0000
|
|||
|
8 F :pz 0.5056 7.2992 2.8095 -0.0000 3.1903 0.0000
|
|||
|
9 F :pz -0.2909 -0.8636 -0.3436 0.0000 -0.3408 -0.0000
|
|||
|
10 F :dxx -0.0724 -0.0003 -0.0577 -0.0043 0.1530 0.0740
|
|||
|
11 F :dyy -0.0724 -0.0003 -0.0577 0.0043 0.1530 -0.0740
|
|||
|
12 F :dzz -0.0646 0.0070 -0.0044 -0.0000 0.1558 0.0000
|
|||
|
13 F :dxx -0.1652 -0.0013 -0.0790 -0.0046 0.3679 0.0212
|
|||
|
14 F :dyy -0.1652 -0.0013 -0.0790 0.0046 0.3679 -0.0212
|
|||
|
15 F :dzz -0.1433 -0.0342 -0.1970 -0.0000 0.3781 0.0000
|
|||
|
16 F :dxx -1.3332 -0.0817 -0.3147 -0.0186 1.3020 -0.2369
|
|||
|
17 F :dyy -1.3332 -0.0817 -0.3147 0.0186 1.3020 0.2369
|
|||
|
18 F :dzz -0.9526 0.0335 -0.5010 -0.0000 1.2862 0.0000
|
|||
|
19 F :fxxz 0.0012 -0.0287 -0.0382 0.0352 -0.0362 0.0016
|
|||
|
20 F :fyyz 0.0012 -0.0287 -0.0382 -0.0352 -0.0362 -0.0016
|
|||
|
21 F :fzzz -0.0005 -0.0284 -0.0150 0.0000 -0.0322 -0.0000
|
|||
|
22 F :fxxz -0.0514 -0.7776 -0.2338 -0.3564 -0.4508 -0.0330
|
|||
|
23 F :fyyz -0.0514 -0.7776 -0.2338 0.3564 -0.4508 0.0330
|
|||
|
24 F :fzzz -0.0550 -0.8136 -0.5530 0.0000 -0.4917 -0.0000
|
|||
|
25 F :g500 -0.0236 -0.0013 -0.0288 -0.0029 0.0547 0.0480
|
|||
|
26 F :g500 -0.0472 -0.0026 -0.0577 -0.0000 0.1094 0.0000
|
|||
|
27 F :g500 -0.0496 0.0023 -0.0186 0.0015 0.1103 0.0488
|
|||
|
28 F :g500 -0.0236 -0.0013 -0.0288 0.0029 0.0547 -0.0480
|
|||
|
29 F :g500 -0.0496 0.0023 -0.0186 -0.0015 0.1103 -0.0488
|
|||
|
30 F :g500 -0.0259 0.0043 0.0160 0.0000 0.0557 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
|
|||
|
2 F :px -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
|
|||
|
3 F :px 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
|
|||
|
4 F :px -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
|
|||
|
5 F :dxz -0.0011 -0.0002 -0.0090 0.0017 0.0109 -0.0000 -0.0283
|
|||
|
6 F :dxz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
|
|||
|
7 F :dxz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
|
|||
|
8 F :fxxx 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
|
|||
|
9 F :fxyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
|
|||
|
10 F :fxzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 0.0000 -0.0731
|
|||
|
11 F :fxxx -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
|
|||
|
12 F :fxyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
|
|||
|
13 F :fxzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
|
|||
|
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
|
|||
|
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
|
|||
|
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px 0.1063 0.3530 0.0000 5.3179
|
|||
|
2 F :px -0.1851 -0.2405 -0.0000 -2.5335
|
|||
|
3 F :px 1.1369 -0.2699 -0.0000 -5.8437
|
|||
|
4 F :px -0.1302 -0.0688 -0.0000 -1.0774
|
|||
|
5 F :dxz 0.1444 0.0342 0.0000 -0.0030
|
|||
|
6 F :dxz 0.0627 -0.1000 -0.0000 0.0096
|
|||
|
7 F :dxz -0.4403 0.0161 -0.0000 -0.0044
|
|||
|
8 F :fxxx -0.0146 0.0179 -0.0002 0.0587
|
|||
|
9 F :fxyy -0.0146 0.0179 0.0007 0.0587
|
|||
|
10 F :fxzz -0.0142 -0.0078 0.0000 -0.0015
|
|||
|
11 F :fxxx -0.1890 0.0235 -0.0011 0.5643
|
|||
|
12 F :fxyy -0.1890 0.0235 0.0034 0.5643
|
|||
|
13 F :fxzz -0.1448 -0.0049 0.0000 0.5862
|
|||
|
14 F :g500 0.0893 0.1724 -0.1443 -0.0117
|
|||
|
15 F :g500 0.0893 0.1724 0.4328 -0.0117
|
|||
|
16 F :g500 0.0966 -0.2047 0.0000 0.0114
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
|
|||
|
2 F :py -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
|
|||
|
3 F :py 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
|
|||
|
4 F :py -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
|
|||
|
5 F :dyz -0.0011 -0.0002 -0.0090 0.0017 0.0109 0.0000 -0.0283
|
|||
|
6 F :dyz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
|
|||
|
7 F :dyz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
|
|||
|
8 F :fxxy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
|
|||
|
9 F :fyyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
|
|||
|
10 F :fyzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 -0.0000 -0.0731
|
|||
|
11 F :fxxy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
|
|||
|
12 F :fyyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
|
|||
|
13 F :fyzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
|
|||
|
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
|
|||
|
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
|
|||
|
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py 0.1063 0.3530 0.0000 5.3179
|
|||
|
2 F :py -0.1851 -0.2405 -0.0000 -2.5335
|
|||
|
3 F :py 1.1369 -0.2699 -0.0000 -5.8437
|
|||
|
4 F :py -0.1302 -0.0688 -0.0000 -1.0774
|
|||
|
5 F :dyz 0.1444 0.0342 0.0000 -0.0030
|
|||
|
6 F :dyz 0.0627 -0.1000 -0.0000 0.0096
|
|||
|
7 F :dyz -0.4403 0.0161 -0.0000 -0.0044
|
|||
|
8 F :fxxy -0.0146 0.0179 0.0007 0.0587
|
|||
|
9 F :fyyy -0.0146 0.0179 -0.0002 0.0587
|
|||
|
10 F :fyzz -0.0142 -0.0078 0.0000 -0.0015
|
|||
|
11 F :fxxy -0.1890 0.0235 0.0034 0.5643
|
|||
|
12 F :fyyy -0.1890 0.0235 -0.0011 0.5643
|
|||
|
13 F :fyzz -0.1448 -0.0049 0.0000 0.5862
|
|||
|
14 F :g500 0.0893 0.1724 0.4328 -0.0117
|
|||
|
15 F :g500 0.0893 0.1724 -0.1443 -0.0117
|
|||
|
16 F :g500 0.0966 -0.2047 0.0000 0.0114
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0069 0.0085 0.1480 -0.0051 -0.0000 -0.1792 0.0336
|
|||
|
2 F :dxy 0.0561 0.0093 0.0424 0.0520 0.0000 3.9706 -0.6169
|
|||
|
3 F :dxy 0.7144 0.0372 -0.4739 -0.0163 0.0000 0.1034 -0.0383
|
|||
|
4 F :fxyz 0.0023 -0.0703 0.0032 0.0203 0.0000 0.1168 0.8007
|
|||
|
5 F :fxyz -0.0194 0.7129 -0.0659 0.0183 0.0000 -0.0398 -0.3254
|
|||
|
6 F :g500 -0.0154 0.0058 0.0960 -0.0822 -0.2041 -0.5011 0.0821
|
|||
|
7 F :g500 -0.0154 0.0058 0.0960 -0.0822 0.2041 -0.5011 0.0821
|
|||
|
8 F :g500 -0.0138 -0.0029 0.0975 0.4560 0.0000 -0.5107 0.0627
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7851
|
|||
|
2 F :dxy 15.3280
|
|||
|
3 F :dxy -0.4344
|
|||
|
6 F :g500 -1.6350
|
|||
|
7 F :g500 -1.6350
|
|||
|
8 F :g500 -1.6358
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7082 -0.0042 0.0016 0.0443 0.0866 0.0000 -0.1289
|
|||
|
2 F :s 0.0040 0.7071 -0.1783 0.0249 0.1355 0.0000 -0.7704
|
|||
|
3 F :s -0.0001 0.0100 -0.0188 -0.4386 -1.0302 0.0000 1.2887
|
|||
|
4 F :s -0.0015 -0.0011 0.0228 0.1885 -0.9052 -0.0000 -1.6921
|
|||
|
5 F :s -0.0015 0.0002 -0.1982 0.8622 7.4063 -0.0000 -1.0528
|
|||
|
6 F :pz -0.0040 0.0742 0.7060 -0.3502 0.1181 -0.0000 -0.5661
|
|||
|
7 F :pz 0.0022 -0.0005 0.0366 0.3825 -0.3686 0.0000 -0.9811
|
|||
|
8 F :pz 0.0020 -0.0087 -0.1789 -1.8755 1.6555 -0.0000 4.4768
|
|||
|
9 F :pz 0.0008 -0.0086 0.3170 1.3787 -2.5351 -0.0000 -0.9147
|
|||
|
10 F :dxx -0.0006 0.0021 -0.0016 -0.0168 -0.0309 -0.0031 0.0427
|
|||
|
11 F :dyy -0.0006 0.0021 -0.0016 -0.0168 -0.0309 0.0031 0.0427
|
|||
|
12 F :dzz -0.0001 0.0006 -0.0002 -0.0146 -0.0372 -0.0000 0.0384
|
|||
|
13 F :dxx 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 -0.0356 0.0788
|
|||
|
14 F :dyy 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 0.0356 0.0788
|
|||
|
15 F :dzz -0.0008 0.0003 -0.0004 -0.0366 -0.0685 0.0000 0.1273
|
|||
|
16 F :dxx 0.0001 0.0046 -0.0056 -0.2380 -0.8940 -0.3875 0.5398
|
|||
|
17 F :dyy 0.0001 0.0046 -0.0056 -0.2380 -0.8940 0.3875 0.5398
|
|||
|
18 F :dzz 0.0002 0.0005 0.0007 -0.3077 -0.8534 0.0000 0.9646
|
|||
|
19 F :fxxz -0.0001 -0.0000 0.0013 0.0109 -0.0067 0.0012 -0.0255
|
|||
|
20 F :fyyz -0.0001 -0.0000 0.0013 0.0109 -0.0067 -0.0012 -0.0255
|
|||
|
21 F :fzzz -0.0001 0.0001 0.0017 0.0093 -0.0062 -0.0000 -0.0229
|
|||
|
22 F :fxxz -0.0001 0.0004 0.0207 0.1911 -0.1672 -0.0083 -0.4819
|
|||
|
23 F :fyyz -0.0001 0.0004 0.0207 0.1911 -0.1672 0.0083 -0.4819
|
|||
|
24 F :fzzz -0.0001 0.0009 0.0212 0.1941 -0.1622 0.0000 -0.4907
|
|||
|
25 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 0.0080 0.0183
|
|||
|
26 F :g500 -0.0003 0.0009 -0.0009 -0.0124 -0.0201 0.0000 0.0365
|
|||
|
27 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 0.0079 0.0234
|
|||
|
28 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 -0.0080 0.0183
|
|||
|
29 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 -0.0079 0.0234
|
|||
|
30 F :g500 0.0000 0.0001 0.0001 -0.0033 -0.0145 -0.0000 0.0071
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s 0.1926 0.0702 0.0000 0.2573 -0.0000
|
|||
|
2 F :s 1.0962 0.3892 0.0000 0.5125 -0.0000
|
|||
|
3 F :s -2.1608 -1.1062 -0.0000 -3.6949 0.0000
|
|||
|
4 F :s 0.8691 1.7191 0.0000 5.9802 -0.0000
|
|||
|
5 F :s 7.9752 0.1880 -0.0000 1.9403 -0.0000
|
|||
|
6 F :pz -0.1733 -0.1578 -0.0000 -0.3512 0.0000
|
|||
|
7 F :pz -0.5517 -2.7080 -0.0000 0.8142 0.0000
|
|||
|
8 F :pz 2.4077 10.4975 0.0000 -4.7774 -0.0000
|
|||
|
9 F :pz -2.0145 -0.0622 0.0000 0.5245 0.0000
|
|||
|
10 F :dxx -0.0644 -0.0297 -0.0175 -0.1259 0.0766
|
|||
|
11 F :dyy -0.0644 -0.0297 0.0175 -0.1259 -0.0766
|
|||
|
12 F :dzz -0.0674 -0.0165 0.0000 -0.0781 -0.0000
|
|||
|
13 F :dxx -0.1851 -0.0502 -0.0065 -0.2733 0.0093
|
|||
|
14 F :dyy -0.1851 -0.0502 0.0065 -0.2733 -0.0093
|
|||
|
15 F :dzz -0.0971 -0.1486 0.0000 -0.2942 0.0000
|
|||
|
16 F :dxx -1.7014 -0.2337 0.0308 -0.9215 -0.2789
|
|||
|
17 F :dyy -1.7014 -0.2337 -0.0308 -0.9215 0.2789
|
|||
|
18 F :dzz -1.1090 -1.6651 -0.0000 -1.0878 0.0000
|
|||
|
19 F :fxxz -0.0103 -0.0268 -0.0293 0.0549 -0.0077
|
|||
|
20 F :fyyz -0.0103 -0.0268 0.0293 0.0549 0.0077
|
|||
|
21 F :fzzz -0.0097 -0.0269 -0.0000 0.0526 -0.0000
|
|||
|
22 F :fxxz -0.2538 -1.0711 0.3674 0.7248 0.1075
|
|||
|
23 F :fyyz -0.2538 -1.0711 -0.3674 0.7248 -0.1075
|
|||
|
24 F :fzzz -0.2426 -1.0922 -0.0000 0.7058 0.0000
|
|||
|
25 F :g500 -0.0190 -0.0184 -0.0121 -0.0499 0.0487
|
|||
|
26 F :g500 -0.0379 -0.0368 -0.0000 -0.0998 0.0000
|
|||
|
27 F :g500 -0.0534 -0.0079 -0.0086 -0.0676 0.0526
|
|||
|
28 F :g500 -0.0190 -0.0184 0.0121 -0.0499 -0.0487
|
|||
|
29 F :g500 -0.0534 -0.0079 0.0086 -0.0676 -0.0526
|
|||
|
30 F :g500 -0.0333 0.0038 0.0000 -0.0188 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
|
|||
|
2 F :px -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
|
|||
|
3 F :px -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
|
|||
|
4 F :px 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
|
|||
|
5 F :dxz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
|
|||
|
6 F :dxz -0.0004 0.0011 0.0941 0.0453 -0.0000 0.0032 0.0035
|
|||
|
7 F :dxz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
|
|||
|
8 F :fxxx 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
|
|||
|
9 F :fxyy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
|
|||
|
10 F :fxzz 0.0008 0.0120 -0.0177 0.0278 -0.0000 0.0205 -0.0732
|
|||
|
11 F :fxxx 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
|
|||
|
12 F :fxyy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
|
|||
|
13 F :fxzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
|
|||
|
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
|
|||
|
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
|
|||
|
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :px -0.0313 -0.0000 0.3837 5.2811
|
|||
|
2 F :px 0.4513 0.0000 -0.1497 -2.4158
|
|||
|
3 F :px -1.8407 0.0000 -0.7438 -6.0804
|
|||
|
4 F :px -0.0576 0.0000 -0.0645 -0.9986
|
|||
|
5 F :dxz -0.1267 0.0000 0.0269 -0.0125
|
|||
|
6 F :dxz 0.0535 -0.0000 -0.2726 0.0973
|
|||
|
7 F :dxz 0.8704 -0.0000 0.1323 0.0096
|
|||
|
8 F :fxxx 0.0025 0.0018 0.0346 0.0363
|
|||
|
9 F :fxyy 0.0025 -0.0053 0.0346 0.0363
|
|||
|
10 F :fxzz 0.0342 -0.0000 -0.0646 0.0564
|
|||
|
11 F :fxxx 0.3443 -0.0002 0.0856 0.5980
|
|||
|
12 F :fxyy 0.3443 0.0005 0.0856 0.5980
|
|||
|
13 F :fxzz -0.2322 0.0000 0.0357 0.5890
|
|||
|
14 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
|
|||
|
15 F :g500 -0.0748 0.4332 -0.1373 -0.0022
|
|||
|
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
|
|||
|
2 F :py -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
|
|||
|
3 F :py -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
|
|||
|
4 F :py 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
|
|||
|
5 F :dyz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
|
|||
|
6 F :dyz -0.0004 0.0011 0.0941 0.0453 0.0000 0.0032 0.0035
|
|||
|
7 F :dyz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
|
|||
|
8 F :fxxy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
|
|||
|
9 F :fyyy 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
|
|||
|
10 F :fyzz 0.0008 0.0120 -0.0177 0.0278 0.0000 0.0205 -0.0732
|
|||
|
11 F :fxxy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
|
|||
|
12 F :fyyy 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
|
|||
|
13 F :fyzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
|
|||
|
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
|
|||
|
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
|
|||
|
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 F :py -0.0313 0.0000 0.3837 5.2811
|
|||
|
2 F :py 0.4513 -0.0000 -0.1497 -2.4158
|
|||
|
3 F :py -1.8407 -0.0000 -0.7438 -6.0804
|
|||
|
4 F :py -0.0576 0.0000 -0.0645 -0.9986
|
|||
|
5 F :dyz -0.1267 0.0000 0.0269 -0.0125
|
|||
|
6 F :dyz 0.0535 -0.0000 -0.2726 0.0973
|
|||
|
7 F :dyz 0.8704 -0.0000 0.1323 0.0096
|
|||
|
8 F :fxxy 0.0025 -0.0053 0.0346 0.0363
|
|||
|
9 F :fyyy 0.0025 0.0018 0.0346 0.0363
|
|||
|
10 F :fyzz 0.0342 -0.0000 -0.0646 0.0564
|
|||
|
11 F :fxxy 0.3443 0.0005 0.0856 0.5980
|
|||
|
12 F :fyyy 0.3443 -0.0002 0.0856 0.5980
|
|||
|
13 F :fyzz -0.2322 0.0000 0.0357 0.5890
|
|||
|
14 F :g500 -0.0748 0.4332 -0.1373 -0.0022
|
|||
|
15 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
|
|||
|
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :dxy 0.0062 -0.0351 0.1532 -0.0000 0.0002 -0.1891 0.0502
|
|||
|
2 F :dxy 0.0712 -0.0129 0.0187 -0.0000 -0.0697 3.9792 -0.8504
|
|||
|
3 F :dxy 0.7749 0.0616 -0.5577 0.0000 0.0268 0.1252 -0.0630
|
|||
|
4 F :fxyz -0.0025 -0.0586 -0.0153 -0.0000 -0.0394 -0.1604 -0.8082
|
|||
|
5 F :fxyz 0.0166 0.7349 0.2149 0.0000 -0.0133 0.0631 0.3877
|
|||
|
6 F :g500 -0.0160 -0.0241 0.0973 -0.2041 -0.0710 -0.5049 0.1146
|
|||
|
7 F :g500 -0.0160 -0.0241 0.0973 0.2041 -0.0710 -0.5049 0.1146
|
|||
|
8 F :g500 -0.0158 -0.0172 0.1051 0.0000 0.4698 -0.5001 0.0781
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :dxy -3.7923
|
|||
|
2 F :dxy 15.3452
|
|||
|
3 F :dxy -0.4698
|
|||
|
5 F :fxyz 0.0115
|
|||
|
6 F :g500 -1.6349
|
|||
|
7 F :g500 -1.6349
|
|||
|
8 F :g500 -1.6355
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.62 seconds
|
|||
|
Total wall time used in SIRIUS : 0.32 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 09:19:20 2020
|
|||
|
Host name : nazare013.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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4373
|
|||
|
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4371
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.3335654652153153
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.3335346810976603
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.3426985358516390
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.3448601803182498
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.3447743516667572
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.3447565750618367
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.3447693715181117
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.3447692224539765
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.3447691867499145
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -199.3447691721503361
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -199.3447691757449718
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.344769175745
|
|||
|
Final 2-norm of the CC vector function: 4.43428060D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
|
|||
|
Total MP2 energy: -199.3335654652
|
|||
|
|
|||
|
Total CC2 energy: -199.3447691757
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8593814087 23.3849576959
|
|||
|
2 0.8635968159 23.4996647607
|
|||
|
3 0.8799381709 23.9443356482
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.485387767012497
|
|||
|
@@ 1 2 -198.481172359817947
|
|||
|
@@ 1 3 -198.464831004887941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4945
|
|||
|
|
|||
|
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 | 55 | | -0.678434 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.678434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.145442 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.145442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4981 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.622260 |
|
|||
|
| 2 2 | 1 1 | 55 | | 0.451283 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.451283 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.214015 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.214015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065166 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.060995 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.060995 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.118726 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.118726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4047 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5953 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.703656 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.308618 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.308618 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.323959 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.323959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.059577 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077399 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.077399 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.089072 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.089072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193292
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051363
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8125047478 22.1093788652
|
|||
|
2 0.8441438424 22.9703224243
|
|||
|
3 0.8447454587 22.9866932365
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.532264427931949
|
|||
|
@@ 1 2 -198.500625333335847
|
|||
|
@@ 1 3 -198.500023717036214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2755 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7079 % / 1.0166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5490
|
|||
|
|
|||
|
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 | 55 | | 0.593131 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.593131 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.260777 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.303142 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.303142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.041115 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.041115 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053737 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.053737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4828 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9591 % / 1.5582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2230
|
|||
|
|
|||
|
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 | 55 | | 0.675339 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.675339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.058407 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.058407 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.064548 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.064548 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.033952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031732
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6817 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3495 % / 0.9689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.759058 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.606771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027114 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.038276 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198677
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022964
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1269762523 3.4551995879
|
|||
|
2 0.7436539960 20.2358546049
|
|||
|
3 0.7620787321 20.7372171785
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.217792923406932
|
|||
|
@@ 2 2 -198.601115179728055
|
|||
|
@@ 2 3 -198.582690443604150
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.962503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.170752 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.047593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4509 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5491 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 82 | | 0.932846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.174061 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.111067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6245
|
|||
|
|
|||
|
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 | 31 | | 0.936099 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.209824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181587 |
|
|||
|
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0859069687 2.3376475320
|
|||
|
2 0.7285474288 19.8247840013
|
|||
|
3 0.7468119638 20.3217872784
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.258862207030063
|
|||
|
@@ 2 2 -198.616221746907740
|
|||
|
@@ 2 3 -198.597957211988245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.3376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3216 % / 1.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.980702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071553 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6756 % / 1.2244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1855
|
|||
|
|
|||
|
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 | 31 | | -0.520892 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.829324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.055105 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.056502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8195 % / 2.6472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6247
|
|||
|
|
|||
|
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 | 31 | | 0.826259 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.496933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.094267 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.066437 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.068871 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.106402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042269
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1269762523 3.4551995879
|
|||
|
2 0.7436539960 20.2358546049
|
|||
|
3 0.7620787321 20.7372171785
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.217792923406932
|
|||
|
@@ 3 2 -198.601115179728055
|
|||
|
@@ 3 3 -198.582690443604122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.962503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.170752 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.047593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4509 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5491 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 90 | | 0.932846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.174061 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.111067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6245
|
|||
|
|
|||
|
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 | 39 | | 0.936099 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.209824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181587 |
|
|||
|
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0859069687 2.3376475320
|
|||
|
2 0.7285474288 19.8247840013
|
|||
|
3 0.7468119638 20.3217872784
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.258862207030091
|
|||
|
@@ 3 2 -198.616221746907740
|
|||
|
@@ 3 3 -198.597957211988245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.3376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3216 % / 1.1609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.980702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071553 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027228 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6756 % / 1.2244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1855
|
|||
|
|
|||
|
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 | 39 | | -0.520892 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.829324 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.055105 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.056502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5334 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8195 % / 2.6472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6247
|
|||
|
|
|||
|
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 | 39 | | 0.826259 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.496933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.094267 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.066437 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.068871 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.106402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042269
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8593819671 23.3849728898
|
|||
|
2 0.8608328772 23.4244541632
|
|||
|
3 0.8978767873 24.4324702316
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.485387208647552
|
|||
|
@@ 4 2 -198.483936298503323
|
|||
|
@@ 4 3 -198.446892388475078
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8666 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3608
|
|||
|
|
|||
|
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 | 32 | | 0.676340 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.676379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.145000 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.144992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191694
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057038
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4490
|
|||
|
|
|||
|
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 | 32 | | 0.677739 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.677737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.143708 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.143708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192089
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2943 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.679279 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.679619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.119783 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.119847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051791
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 17
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8441460755 22.9703831896
|
|||
|
2 0.8606776098 23.4202291220
|
|||
|
3 0.8893568279 24.2006303429
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.500623100251715
|
|||
|
@@ 4 2 -198.484091565916088
|
|||
|
@@ 4 3 -198.455412347876177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9590 % / 1.5581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2231
|
|||
|
|
|||
|
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 | 32 | | 0.675341 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.675340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.058406 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.058406 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064547 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6468 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3066 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3686
|
|||
|
|
|||
|
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 | 32 | | 0.693739 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.693739 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.066916 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.066916 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.073538 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.073538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4383 % / 2.0928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 70 | | 0.680066 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.680172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.037585 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.060276 |
|
|||
|
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.065158 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.060286 |
|
|||
|
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.065169 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.039768 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.039765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037582
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4987868260 13.5726799604
|
|||
|
2 0.7749324409 21.0869843853
|
|||
|
3 0.8285224233 22.5452419881
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.845982349771162
|
|||
|
@@ 5 2 -198.569836734874031
|
|||
|
@@ 5 3 -198.516246752402679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.238432 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.238432 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.902832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.074668 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.047094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037184
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3560 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.681726 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.681726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.121690 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.121691 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073122 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.594118 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.594116 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.252254 |
|
|||
|
| 5 1 | 2 2 | 30 | | -0.305404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.130380 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.130381 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068452 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056835
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.129
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1822783233 4.9600454893
|
|||
|
2 0.7417931227 20.1852176664
|
|||
|
3 0.7625012993 20.7487158162
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.162490852413839
|
|||
|
@@ 5 2 -198.602976053035093
|
|||
|
@@ 5 3 -198.582267876431644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5129 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1229 % / 0.3642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.981605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8124 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9538 % / 1.2338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6867
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.684588 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.684560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.057865 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.057861 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051578 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.051575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197800
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9779 % / 1.5381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2246
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.694269 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.694296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.060152 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.060158 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.055464 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031724
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2184388360 5.9440230933
|
|||
|
2 0.6710290179 18.2596284211
|
|||
|
3 0.8294584269 22.5707119412
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.126330339723893
|
|||
|
@@ 6 2 -198.673740157880445
|
|||
|
@@ 6 3 -198.515310748820070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.955406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.202214 |
|
|||
|
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.053536 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0882 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.956987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.057383 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.169656 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 2 1 | 32 | | 0.947106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.191714 |
|
|||
|
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | -0.059393 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069091 |
|
|||
|
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.058562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058208
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 31
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1878598359 5.1119261715
|
|||
|
2 0.6587331446 17.9250406889
|
|||
|
3 0.8208457752 22.3363497671
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.156909339873010
|
|||
|
@@ 6 2 -198.686036031166992
|
|||
|
@@ 6 3 -198.523923400508608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3111 % / 1.3913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.980336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082891 |
|
|||
|
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198290
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0292 % / 1.5962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.975577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083438 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.077312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3263 % / 2.1050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 2 1 | 32 | | 0.958632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.091892 |
|
|||
|
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.094960 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.039251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037047
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2184388360 5.9440230933
|
|||
|
2 0.6710290179 18.2596284211
|
|||
|
3 0.8294584269 22.5707119412
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.126330339723893
|
|||
|
@@ 7 2 -198.673740157880445
|
|||
|
@@ 7 3 -198.515310748820042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.955406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.202214 |
|
|||
|
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.053536 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0882 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.956987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.057383 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.169656 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5707 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 2 1 | 40 | | 0.947106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.191714 |
|
|||
|
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | -0.059393 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069091 |
|
|||
|
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.058562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058208
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1878598359 5.1119261715
|
|||
|
2 0.6587331446 17.9250406889
|
|||
|
3 0.8208457752 22.3363497671
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.156909339872982
|
|||
|
@@ 7 2 -198.686036031166992
|
|||
|
@@ 7 3 -198.523923400508579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3111 % / 1.3913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.980336 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082891 |
|
|||
|
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198290
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0292 % / 1.5962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.975577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083438 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.077312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197357
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3263 % / 2.1050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 2 1 | 40 | | 0.958632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.091892 |
|
|||
|
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.094960 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.039251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037047
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7749324149 21.0869836778
|
|||
|
2 0.7764200646 21.1274646866
|
|||
|
3 0.9811981339 26.6997594080
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.569836760876058
|
|||
|
@@ 8 2 -198.568349111128214
|
|||
|
@@ 8 3 -198.363571041833808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3560 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.681720 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.681732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121691 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193242
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7997
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.682159 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.682160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121756 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.121756 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3540
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.675894 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.676260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.143487 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.143401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191663
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057144
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 70
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 32
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7625021116 20.7487379207
|
|||
|
2 0.7765446254 21.1308541590
|
|||
|
3 0.9725189311 26.4635862859
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.582267064105537
|
|||
|
@@ 8 2 -198.568224550304279
|
|||
|
@@ 8 3 -198.372250244633165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4841 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.9778 % / 1.5381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2247
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.694286 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.694277 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060153 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060153 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.055461 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.055462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0645 % / 1.6893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.695614 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.695618 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.062078 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.062077 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.057287 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.057286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197227
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4365 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4292 % / 2.1343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 32 | | 0.692480 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.692650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.067286 |
|
|||
|
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.073914 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.067263 |
|
|||
|
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.073889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196404
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037755
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3447691757449718
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.3161060613131212
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.3266932189406191
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.3317837044669147
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.3321973937453038
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.3323049185838443
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.3323059297309214
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.3322943025724214
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.3322882702892969
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.3322855307808084
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.3322851264322537
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.3322846519533584
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.3322847090161645
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -199.3322847269608076
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -199.3322847163811389
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -199.3322847181103441
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.332284718110
|
|||
|
Final 2-norm of the CC vector function: 7.57279584D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
|
|||
|
Total RSTAR energy: -199.3447691757
|
|||
|
|
|||
|
Total CCSD energy: -199.3322847181
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
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 0.4004254070 10.8961295983
|
|||
|
2 0.4050705400 11.0225300952
|
|||
|
3 0.7783673665 21.1804534676
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.931859311072373
|
|||
|
@@ 1 2 -198.927214178143629
|
|||
|
@@ 1 3 -198.553917351564564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0414
|
|||
|
|
|||
|
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 | 55 | | 0.017206 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.017206 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.021032 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.021032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574040 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574040 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.367919 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.367919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199829
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2878 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7122 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0537
|
|||
|
|
|||
|
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 | 55 | | 0.017689 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.017689 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.032555 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.021454 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.021454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566462 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566462 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.378290 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.378290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.0486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.9514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | -0.120982 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.550538 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708431 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.165336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9203
|
|||
|
|
|||
|
Printed all single excitations greater than 0.118404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161185
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
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 0.8143120342 22.1585576306
|
|||
|
2 0.8355803853 22.7372989016
|
|||
|
3 0.8548029624 23.2603718333
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.517972683866617
|
|||
|
@@ 1 2 -198.496704332852630
|
|||
|
@@ 1 3 -198.477481755725307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3791 % / 1.2401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7948
|
|||
|
|
|||
|
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 | 55 | | 0.526278 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.526278 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.379773 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.356776 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.356776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.028447 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.048288 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.048288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198374
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2764 % / 1.5487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.714231 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.622710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.061061 |
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.048933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198166
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3460 % / 1.3792 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5474
|
|||
|
|
|||
|
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 | 55 | | 0.609324 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.609324 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.340803 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.340803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029284 |
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.026930 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029284 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.026930 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051906 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.051906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.1207634369 3.2861402806
|
|||
|
2 0.7657062402 20.8359266928
|
|||
|
3 0.7882365159 21.4490066831
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.211521281187970
|
|||
|
@@ 2 2 -198.566578477955829
|
|||
|
@@ 2 3 -198.544048202187753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.945550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.245821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2547
|
|||
|
|
|||
|
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 | 31 | | -0.472256 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.842545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053283 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091525 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.046538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.3551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 76.6449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5520
|
|||
|
|
|||
|
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 | 31 | | -0.390589 |
|
|||
|
| 1 2 | 2 1 | 32 | | 0.158061 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.212986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.828030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.096654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.0818750858 2.2279344167
|
|||
|
2 0.7291810881 19.8420267457
|
|||
|
3 0.7361122946 20.0306344706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.250409632317911
|
|||
|
@@ 2 2 -198.603103630056353
|
|||
|
@@ 2 3 -198.596172423490060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.977609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098515 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.1255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.2209 % / 69.6536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6101
|
|||
|
|
|||
|
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 | 32 | | 0.236737 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.241675 |
|
|||
|
| 5 6 | 2 1 | 82 | | -0.356921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.794211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9341
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.6276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7170 % / 11.6554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6613
|
|||
|
|
|||
|
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 | 31 | | -0.537300 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.753389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.308058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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 0.1207634369 3.2861402806
|
|||
|
2 0.7657062402 20.8359266928
|
|||
|
3 0.7882365159 21.4490066831
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.211521281187942
|
|||
|
@@ 3 2 -198.566578477955801
|
|||
|
@@ 3 3 -198.544048202187724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.945550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.245821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2547
|
|||
|
|
|||
|
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 | 39 | | -0.472256 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.842545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053283 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091525 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.046538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.3551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 76.6449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5520
|
|||
|
|
|||
|
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 | 39 | | -0.390589 |
|
|||
|
| 1 3 | 2 1 | 40 | | 0.158061 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.212986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.828030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.096654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175094
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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 0.0818750858 2.2279344167
|
|||
|
2 0.7291810881 19.8420267457
|
|||
|
3 0.7361122946 20.0306344706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.250409632317854
|
|||
|
@@ 3 2 -198.603103630056324
|
|||
|
@@ 3 3 -198.596172423490032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1891 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.977609 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098515 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198111
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027427
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.1255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.2209 % / 69.6536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6101
|
|||
|
|
|||
|
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 | 40 | | 0.236737 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.241675 |
|
|||
|
| 5 7 | 2 1 | 90 | | -0.356921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.794211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9341
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.6276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7170 % / 11.6554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6613
|
|||
|
|
|||
|
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 | 39 | | -0.537300 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.753389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.308058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187219
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070349
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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 0.4004268995 10.8961702108
|
|||
|
2 0.8748868412 23.8068819765
|
|||
|
3 0.8792725402 23.9262229157
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.931857818591169
|
|||
|
@@ 4 2 -198.457397876896948
|
|||
|
@@ 4 3 -198.453012177944032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9115 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
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 | 32 | | 0.012382 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.012382 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.015130 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.015130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.826257 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.529559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005950
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.8237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.1763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3642
|
|||
|
|
|||
|
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 | 32 | | 0.588651 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.588651 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.274954 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.274954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.163386 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.246675 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.100379 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.100379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184200
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2762 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0584
|
|||
|
|
|||
|
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 | 32 | | 0.619660 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.619660 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.291310 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.291310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.048010 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.048010 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.108740 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.108740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194192
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047849
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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 0.3926423013 10.6843405165
|
|||
|
2 0.8174150684 22.2429954860
|
|||
|
3 0.8548026546 23.2603634591
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.939642416857652
|
|||
|
@@ 4 2 -198.514869649681401
|
|||
|
@@ 4 3 -198.477482063471683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 99.5682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0579
|
|||
|
|
|||
|
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 | 32 | | 0.022062 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.022062 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.030632 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.030632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.846983 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.3895 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1249 % / 83.4855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4427
|
|||
|
|
|||
|
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 | 32 | | 0.250388 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.250388 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.133943 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.133943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.426943 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.758083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3465 % / 1.3787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5474
|
|||
|
|
|||
|
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 | 32 | | 0.609316 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.609317 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.340816 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.340816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029327 |
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.026978 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029327 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.026978 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.051859 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.051859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198267
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4963484442 13.5063282176
|
|||
|
2 0.7971486802 21.6915190106
|
|||
|
3 0.8630273273 23.4841681863
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.835936273892429
|
|||
|
@@ 5 2 -198.535136037867233
|
|||
|
@@ 5 3 -198.469257390832382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5026 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.229374 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.229374 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.894001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.108736 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.077562 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.077562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194425
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046893
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9694 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9474
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.679020 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.679020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.103212 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.103212 |
|
|||
|
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061732 |
|
|||
|
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9278 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.548220 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.548220 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.191492 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.229974 |
|
|||
|
| 5 1 | 2 2 | 30 | | -0.431830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100887 |
|
|||
|
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100887 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.093956 |
|
|||
|
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.088711 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.123930 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.123930 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188603
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066550
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1645974298 4.4789239025
|
|||
|
2 0.4223583356 11.4929549446
|
|||
|
3 0.4239702999 11.5368187230
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.167687288301920
|
|||
|
@@ 5 2 -198.909926382498981
|
|||
|
@@ 5 3 -198.908314418254719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4789 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4697 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1120 % / 0.4183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.980962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003203 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008365 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009329 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007074 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009644 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003332 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005542 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004771 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008028 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.007215 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010777 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003323 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.008494 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004142 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004626 |
|
|||
|
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.002958 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004626 |
|
|||
|
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.002958 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007725 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009400 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010929 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004129 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006348 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004043 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003651 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008028 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010139 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004194 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003945 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003651 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005463 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003824 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003193 |
|
|||
|
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.002929 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003788 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004772 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003088 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003193 |
|
|||
|
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.002929 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003788 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004772 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003088 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003363 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005561 |
|
|||
|
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003183 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004104 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002951 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003363 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005561 |
|
|||
|
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003183 |
|
|||
|
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003839 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003389 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003565 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003277 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004264 |
|
|||
|
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003091 |
|
|||
|
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003839 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003389 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003565 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003277 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004264 |
|
|||
|
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003091 |
|
|||
|
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003038 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003870 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003884 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003163 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004495 |
|
|||
|
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003473 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004238 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005660 |
|
|||
|
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003635 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003151 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003444 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004441 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003985 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005182 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008083 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003163 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004495 |
|
|||
|
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003473 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004238 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005660 |
|
|||
|
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003635 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003151 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003444 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004441 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005182 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008083 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003985 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006826 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004003 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004398 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003684 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008549 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003776 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003566 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004872 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003124 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003557 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004890 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003087 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006826 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004003 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004398 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003684 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008549 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003776 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003566 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004872 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003124 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003557 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004890 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4899 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 99.4172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.042216 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.042216 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.020692 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.020692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693289 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6412 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0900 % / 99.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0803
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.043485 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.043485 |
|
|||
|
| 5 1 | 1 1 | 1 | | -0.018414 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.030948 |
|
|||
|
| 6 2 | 1 1 | 57 | | 0.020247 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.020247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.692696 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.692696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199358
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1993189527 5.4237446027
|
|||
|
2 0.6967652630 18.9599472748
|
|||
|
3 0.7109685445 19.3464382254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.132965765392527
|
|||
|
@@ 6 2 -198.635519455141008
|
|||
|
@@ 6 3 -198.621316173617572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.3013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.916506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.334358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2335 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.933173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.181398 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.134995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.4525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.147069 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.322435 |
|
|||
|
| 5 2 | 2 1 | 32 | | -0.090819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184881
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1787814275 4.8648901135
|
|||
|
2 0.6365644955 17.3218010623
|
|||
|
3 0.6805637597 18.5190819442
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.153503290604448
|
|||
|
@@ 6 2 -198.695720222581571
|
|||
|
@@ 6 3 -198.651720958425472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1556 % / 2.6306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.973775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.137075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.7167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3502 % / 67.9331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | -0.133443 |
|
|||
|
| 1 6 | 2 1 | 83 | | 0.256172 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.428099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.782074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9372
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5136 % / 1.9395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.962201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.069468 |
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070169 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.048720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031325
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1993189527 5.4237446027
|
|||
|
2 0.6967652630 18.9599472748
|
|||
|
3 0.7109685445 19.3464382254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.132965765392498
|
|||
|
@@ 7 2 -198.635519455140980
|
|||
|
@@ 7 3 -198.621316173617544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.6987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.3013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4479
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.916506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.334358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185147
|
|||
|
|
|||
|
Printed all double excitations greater than 0.075634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2335 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2260
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.933173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.181398 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.134995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.5475 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.4525 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.147069 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.322435 |
|
|||
|
| 5 3 | 2 1 | 40 | | -0.090819 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076282
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184881
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1787814275 4.8648901135
|
|||
|
2 0.6365644955 17.3218010623
|
|||
|
3 0.6805637597 18.5190819442
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.153503290604419
|
|||
|
@@ 7 2 -198.695720222581542
|
|||
|
@@ 7 3 -198.651720958425443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1556 % / 2.6306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9069
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.973775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.137075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.7167 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3502 % / 67.9331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6502
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | -0.133443 |
|
|||
|
| 1 7 | 2 1 | 91 | | 0.256172 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.428099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.782074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9372
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5136 % / 1.9395 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.962201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.069468 |
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070169 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.048720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031325
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4201984046 11.4341802324
|
|||
|
2 0.7971483380 21.6915096970
|
|||
|
3 0.7996427265 21.7593854627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.912086313493688
|
|||
|
@@ 8 2 -198.535136380135867
|
|||
|
@@ 8 3 -198.532641991564731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.020740 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.020740 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.010586 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.010586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694836 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006937
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9474
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.679019 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.679020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.103218 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103218 |
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.049116 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.049116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193875
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.681295 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.681294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.104284 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.104284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046173
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4223584759 11.4929587612
|
|||
|
2 0.7820448462 21.2805227791
|
|||
|
3 0.7848787895 21.3576383002
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.909926242241966
|
|||
|
@@ 8 2 -198.550239871918563
|
|||
|
@@ 8 3 -198.547405928580247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4898 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0929 % / 99.4174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.042211 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.042211 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.020689 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.020689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693290 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4540 % / 1.3012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4816
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.688825 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.688824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.052379 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.052379 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035943 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198237
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.3336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3314 % / 30.3350 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5036
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.578871 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.578871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.364163 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.364163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.110755
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 142
|
|||
|
Number of t2 amplitudes : 54733
|
|||
|
Total number of amplitudes in ccsd : 54875
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3322847181103441
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.3577793581526691
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.3555556332422043
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.3576045401733268
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.3578335766621592
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.3578087977242035
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.3578162591472278
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.3578179289647778
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.3578112951416585
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.3578129770463079
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.3578122132570911
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.3578127448080863
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.3578127533330360
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.357812753333
|
|||
|
Final 2-norm of the CC vector function: 1.88095927D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
|
|||
|
Total RSTAR energy: -199.3322847181
|
|||
|
|
|||
|
Total CC3 energy: -199.3578127533
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 54875
|
|||
|
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= 0.778367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2409111355 6.5555254689
|
|||
|
2 0.2497233965 6.7953192879
|
|||
|
3 0.6389765173 17.3874355144
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -199.116901617818797
|
|||
|
@@ 1 2 -199.108089356851366
|
|||
|
@@ 1 3 -198.718836235996463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0839 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0290
|
|||
|
|
|||
|
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 | 55 | | 0.010529 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.010529 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.014457 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.014457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.596032 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.596032 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.331544 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.331544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0400
|
|||
|
|
|||
|
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 | 55 | | 0.011542 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.011542 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.025825 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.014730 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.014730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579234 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579234 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.358387 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.358387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007993
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.9042 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.0958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | -0.083891 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.342233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192968 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192968 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.663512 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.354213 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9433
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185576
|
|||
|
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= 0.638977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.245177 6.671601
|
|||
|
2 0.253731 6.904368
|
|||
|
3 0.644818 17.546393
|
|||
|
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= 0.644818
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.245003 6.666876
|
|||
|
2 0.253569 6.899973
|
|||
|
3 0.644586 17.540078
|
|||
|
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= 0.644586
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.245010 6.667058
|
|||
|
2 0.253576 6.900145
|
|||
|
3 0.644594 17.540285
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.713219132426644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0293
|
|||
|
|
|||
|
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 | 55 | | 0.010733 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.010733 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.014663 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.014663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.594413 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.594413 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.334030 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.334030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0402
|
|||
|
|
|||
|
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 | 55 | | 0.011727 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.011727 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.025801 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.014920 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.014920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.578175 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.578175 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359793 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.359793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9638
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008040
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.4728 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.5272 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 29 | | -0.086547 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.348948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.186614 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.186614 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.674278 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342543 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9425
|
|||
|
|
|||
|
Printed all single excitations greater than 0.076086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.184962
|
|||
|
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= 0.253576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255616 6.955653
|
|||
|
2 0.263622 7.173508
|
|||
|
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= 0.263622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255363 6.948793
|
|||
|
2 0.263384 7.167038
|
|||
|
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= 0.263384
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255369 6.948950
|
|||
|
2 0.263389 7.167189
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -199.094423405275109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0913 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0302
|
|||
|
|
|||
|
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 | 55 | | 0.011221 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011221 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.015165 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.015165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590875 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590875 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339376 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1668 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0409
|
|||
|
|
|||
|
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 | 55 | | 0.012180 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.012180 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.025823 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.015388 |
|
|||
|
| 7 7 | 1 1 | 128 | | -0.015388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.575794 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.575794 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.362925 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.362925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199833
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255569 6.954399
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255565 6.954267
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -199.102248134753751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0302
|
|||
|
|
|||
|
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 | 55 | | 0.011224 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.011224 |
|
|||
|
| 6 6 | 1 1 | 113 | | -0.015172 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.015172 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590842 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590842 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339420 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9640
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006045
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199909
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 109608
|
|||
|
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= 0.854803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8119109935 22.0932219882
|
|||
|
2 0.8282354626 22.5374333902
|
|||
|
3 0.8409603656 22.8836956148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.545901759839438
|
|||
|
@@ 1 2 -198.529577290691918
|
|||
|
@@ 1 3 -198.516852387692836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8659 % / 2.5930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2831
|
|||
|
|
|||
|
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 | 55 | | 0.504951 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.504951 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.467520 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.325190 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.325190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042196 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044885 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042196 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044885 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044026 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066036 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196511
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7849 % / 8.0042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8755
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.612876 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.236190 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.236190 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.572093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.104895 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.122632 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.104895 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.122632 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067627 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108959 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9460
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188903
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.4506 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.6620 % / 23.8874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.727220 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.327836 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222013 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197605 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222013 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197605 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.248614 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.248614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117557
|
|||
|
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= 0.840960
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.811927 22.093660
|
|||
|
2 0.828381 22.541406
|
|||
|
3 0.841287 22.892580
|
|||
|
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= 0.841287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.811928 22.093675
|
|||
|
2 0.828379 22.541340
|
|||
|
3 0.841280 22.892405
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.516532323324242
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8537 % / 2.5732 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3085
|
|||
|
|
|||
|
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 | 55 | | 0.505572 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.505572 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.465992 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.325530 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.325530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042198 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044240 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042198 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044240 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043857 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066000 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196543
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037024
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.6160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6633 % / 7.7207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9377
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.616258 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.233464 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.233464 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.575012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102191 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.119926 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102191 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.119926 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067963 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.106032 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.106032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.5271 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9486 % / 24.5243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.725139 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.318044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.225022 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.200701 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.225022 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.200701 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.251976 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.251976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160658
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119118
|
|||
|
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= 0.828379
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.811953 22.094377
|
|||
|
2 0.828510 22.544910
|
|||
|
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= 0.828510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.811954 22.094385
|
|||
|
2 0.828510 22.544899
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.529302928105864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8415 % / 2.5508 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3366
|
|||
|
|
|||
|
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 | 55 | | 0.506072 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.506072 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.464623 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.325958 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.325958 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042083 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.043566 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042083 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.043566 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043673 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065879 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065879 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9771 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.5568 % / 7.4660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 28 | | 0.619255 |
|
|||
|
| 2 2 | 1 1 | 55 | | -0.230999 |
|
|||
|
| 3 3 | 1 1 | 70 | | -0.230999 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.577631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.099768 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.117422 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.099768 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.117422 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068262 |
|
|||
|
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.103333 |
|
|||
|
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.103333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9473
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063318
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.811954
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.811980 22.095101
|
|||
|
|
|||
|
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.545832695648016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6495 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8244 % / 2.5262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3709
|
|||
|
|
|||
|
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 | 55 | | 0.506808 |
|
|||
|
| 3 3 | 1 1 | 70 | | 0.506808 |
|
|||
|
| 5 5 | 1 1 | 85 | | 0.462893 |
|
|||
|
| 6 6 | 1 1 | 113 | | 0.326339 |
|
|||
|
| 7 7 | 1 1 | 128 | | 0.326339 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042102 |
|
|||
|
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.042614 |
|
|||
|
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042102 |
|
|||
|
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.042614 |
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043448 |
|
|||
|
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065779 |
|
|||
|
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196621
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036609
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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= 0.788237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1139263486 3.1000936426
|
|||
|
2 0.6390457012 17.3893181025
|
|||
|
3 0.7633928071 20.7729749782
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.243886404763714
|
|||
|
@@ 2 2 -198.718767052156068
|
|||
|
@@ 2 3 -198.594419946192659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5808
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.922639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3163
|
|||
|
|
|||
|
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 | 32 | | 0.081707 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.276884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.907061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5277
|
|||
|
|
|||
|
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 | 31 | | -0.456565 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.836272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060714 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.125003 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055234 |
|
|||
|
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054545
|
|||
|
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= 0.763393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114022 3.102694
|
|||
|
2 0.639876 17.411911
|
|||
|
3 0.763399 20.773142
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.594413797761860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.922795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3162
|
|||
|
|
|||
|
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 | 32 | | 0.081926 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.276680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5342
|
|||
|
|
|||
|
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 | 31 | | -0.456606 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.836419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060497 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.124721 |
|
|||
|
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055179 |
|
|||
|
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054452
|
|||
|
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= 0.639876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114486 3.115326
|
|||
|
2 0.643842 17.519827
|
|||
|
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= 0.643842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114472 3.114951
|
|||
|
2 0.643719 17.516490
|
|||
|
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= 0.643719
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114473 3.114963
|
|||
|
2 0.643723 17.516596
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.714089690735392
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.923511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.313169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3160
|
|||
|
|
|||
|
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 | 32 | | 0.082989 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.275692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190706
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116262 3.163642
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116262
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116257 3.163503
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.241556165783152
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.926101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.306255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187170
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070481
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.736112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0796310630 2.1668714498
|
|||
|
2 0.5757993517 15.6682973881
|
|||
|
3 0.7336047639 19.9624010884
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.278181690354529
|
|||
|
@@ 2 2 -198.782013401591058
|
|||
|
@@ 2 3 -198.624207989443789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 2.5132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.973276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128301 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6630 % / 78.2875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4693
|
|||
|
|
|||
|
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 | 32 | | 0.145139 |
|
|||
|
| 1 2 | 4 1 | 34 | | -0.085837 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.371166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4626 % / 2.3729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8538
|
|||
|
|
|||
|
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 | 31 | | -0.639944 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.733913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073204 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046751 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045143 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033678
|
|||
|
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= 0.733605
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079633 2.166936
|
|||
|
2 0.575882 15.670551
|
|||
|
3 0.733597 19.962184
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.624215974828644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 2.5129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.973278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128286 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0506 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6630 % / 78.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4693
|
|||
|
|
|||
|
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 | 32 | | 0.145138 |
|
|||
|
| 1 2 | 4 1 | 34 | | -0.085836 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.371182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4626 % / 2.3730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8537
|
|||
|
|
|||
|
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 | 31 | | -0.639944 |
|
|||
|
| 5 6 | 2 1 | 82 | | 0.733915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073203 |
|
|||
|
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046752 |
|
|||
|
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045141 |
|
|||
|
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033679
|
|||
|
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= 0.575882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080087 2.179281
|
|||
|
2 0.581095 15.812396
|
|||
|
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= 0.581095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080078 2.179028
|
|||
|
2 0.580930 15.807899
|
|||
|
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= 0.580930
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080078 2.179032
|
|||
|
2 0.580935 15.808036
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.776878114876325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 2.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.973483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.127219 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6662 % / 78.2482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4699
|
|||
|
|
|||
|
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 | 32 | | 0.147807 |
|
|||
|
| 1 2 | 4 1 | 34 | | -0.086089 |
|
|||
|
| 5 6 | 1 1 | 81 | | 0.369928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.848554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9414
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181013
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.080078
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081374 2.214302
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.081374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081374 2.214292
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.276439003053611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2030 % / 2.3904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 81 | | 0.974019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.124365 |
|
|||
|
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032208
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
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= 0.788237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1139263486 3.1000936426
|
|||
|
2 0.6390457012 17.3893181025
|
|||
|
3 0.7633928071 20.7729749782
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.243886404763714
|
|||
|
@@ 3 2 -198.718767052156039
|
|||
|
@@ 3 3 -198.594419946192659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1001 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5808
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.922639 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186490
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3163
|
|||
|
|
|||
|
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 | 40 | | 0.081707 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.276884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.907061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9519
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5277
|
|||
|
|
|||
|
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 | 39 | | -0.456565 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.836272 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060714 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.125003 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055234 |
|
|||
|
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054545
|
|||
|
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= 0.763393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114022 3.102694
|
|||
|
2 0.639876 17.411911
|
|||
|
3 0.763399 20.773142
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.594413797761860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.922795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3162
|
|||
|
|
|||
|
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 | 40 | | 0.081926 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.276680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190693
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5342
|
|||
|
|
|||
|
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 | 39 | | -0.456606 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.836419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060497 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.124721 |
|
|||
|
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055179 |
|
|||
|
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054452
|
|||
|
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= 0.639876
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114486 3.115326
|
|||
|
2 0.643842 17.519827
|
|||
|
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= 0.643842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114472 3.114951
|
|||
|
2 0.643719 17.516490
|
|||
|
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= 0.643719
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114473 3.114963
|
|||
|
2 0.643723 17.516596
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.714089690735364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1056 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.923511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.313169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.5166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.0785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 90.9215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3160
|
|||
|
|
|||
|
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 | 40 | | 0.082989 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.275692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060261
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190706
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116262 3.163642
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.116262
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.116257 3.163503
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.241556165783152
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1635 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5812 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.926101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.306255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187170
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070481
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
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= 0.736112
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0796310630 2.1668714498
|
|||
|
2 0.5757993517 15.6682973881
|
|||
|
3 0.7336047639 19.9624010884
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.278181690354529
|
|||
|
@@ 3 2 -198.782013401591058
|
|||
|
@@ 3 3 -198.624207989443789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2810 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 2.5132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.973276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128301 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0496 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6630 % / 78.2875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4693
|
|||
|
|
|||
|
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 | 40 | | 0.145139 |
|
|||
|
| 1 3 | 4 1 | 42 | | -0.085837 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.371166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084970
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9624 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4626 % / 2.3729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8538
|
|||
|
|
|||
|
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 | 39 | | -0.639944 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.733913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073204 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046751 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045143 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043327 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033678
|
|||
|
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= 0.733605
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.079633 2.166936
|
|||
|
2 0.575882 15.670551
|
|||
|
3 0.733597 19.962184
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.624215974828644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 2.5129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.973278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128286 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032977
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6706 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0506 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6630 % / 78.2864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4693
|
|||
|
|
|||
|
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 | 40 | | 0.145138 |
|
|||
|
| 1 3 | 4 1 | 42 | | -0.085836 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.371182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849329 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4626 % / 2.3730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8537
|
|||
|
|
|||
|
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 | 39 | | -0.639944 |
|
|||
|
| 5 7 | 2 1 | 90 | | 0.733915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073203 |
|
|||
|
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046752 |
|
|||
|
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045141 |
|
|||
|
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033679
|
|||
|
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= 0.575882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080087 2.179281
|
|||
|
2 0.581095 15.812396
|
|||
|
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= 0.581095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080078 2.179028
|
|||
|
2 0.580930 15.807899
|
|||
|
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= 0.580930
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.080078 2.179032
|
|||
|
2 0.580935 15.808036
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.776878114876297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.1790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2050 % / 2.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0214
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.973483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.127219 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197298
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.0857 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6662 % / 78.2482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4699
|
|||
|
|
|||
|
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 | 40 | | 0.147807 |
|
|||
|
| 1 3 | 4 1 | 42 | | -0.086089 |
|
|||
|
| 5 7 | 1 1 | 89 | | 0.369928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.848554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9414
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085054
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181013
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.080078
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081374 2.214302
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.081374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.081374 2.214292
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.276439003053611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2030 % / 2.3904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 89 | | 0.974019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.124365 |
|
|||
|
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032208
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
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= 0.879273
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2376270522 6.4661610165
|
|||
|
2 0.6345884064 17.2680289407
|
|||
|
3 0.8750602047 23.8115994372
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.120185701119937
|
|||
|
@@ 4 2 -198.723224346970426
|
|||
|
@@ 4 3 -198.482752548623125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0206
|
|||
|
|
|||
|
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 | 32 | | 0.007462 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007462 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.010279 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.010279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859617 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0435
|
|||
|
|
|||
|
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 | 32 | | 0.026593 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.026593 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.012119 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.012119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469520 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8116 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2789 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7444
|
|||
|
|
|||
|
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 | 32 | | 0.622179 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.622179 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.228888 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.228888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093797 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093797 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166508 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187914
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068472
|
|||
|
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= 0.875060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.237768 6.469990
|
|||
|
2 0.634922 17.277119
|
|||
|
3 0.875065 23.811722
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.482748052396119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0206
|
|||
|
|
|||
|
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 | 32 | | 0.007466 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007466 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.010279 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.010279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859540 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004126
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1900 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0436
|
|||
|
|
|||
|
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 | 32 | | 0.026649 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.026649 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.012143 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.012143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469635 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199810
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8117 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.2840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.7160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7451
|
|||
|
|
|||
|
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 | 32 | | 0.622206 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.622206 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.228871 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.228871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093781 |
|
|||
|
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093781 |
|
|||
|
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166461 |
|
|||
|
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068457
|
|||
|
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= 0.634922
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.245295 6.674823
|
|||
|
2 0.652310 17.750253
|
|||
|
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= 0.652310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244780 6.660814
|
|||
|
2 0.651150 17.718685
|
|||
|
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= 0.651150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244815 6.661753
|
|||
|
2 0.651228 17.720810
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.706584938265280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0211
|
|||
|
|
|||
|
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 | 32 | | 0.007726 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.007726 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.010540 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.010540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855684 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.480547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004219
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0482
|
|||
|
|
|||
|
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 | 32 | | 0.029451 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.029451 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.013921 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.013921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.474225 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.848659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199768
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255833 6.961558
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255833
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255559 6.954104
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255565 6.954290
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.102247278515819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0218
|
|||
|
|
|||
|
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 | 32 | | 0.008085 |
|
|||
|
| 3 2 | 1 1 | 17 | | 0.008085 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.010923 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.010923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.850639 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.488755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004353
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
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= 0.854803
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2248009350 6.1171446122
|
|||
|
2 0.5572550069 15.1636800951
|
|||
|
3 0.8323210737 22.6486085220
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -199.133011818364935
|
|||
|
@@ 4 2 -198.800557746456178
|
|||
|
@@ 4 3 -198.525491679650401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0948 % / 99.7462 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0399
|
|||
|
|
|||
|
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 | 32 | | 0.012990 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.012990 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.020500 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.020500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.894380 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.401659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4732 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 99.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0690
|
|||
|
|
|||
|
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 | 32 | | 0.042647 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.042646 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.015157 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.015157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.397256 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.888654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013758
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5517 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.6040 % / 95.8443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
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 | 32 | | 0.042751 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.042807 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.029133 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.029177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443499 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443534 |
|
|||
|
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489255 |
|
|||
|
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9368
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199448
|
|||
|
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= 0.832321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225627 6.139634
|
|||
|
2 0.559000 15.211160
|
|||
|
3 0.833077 22.669177
|
|||
|
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= 0.833077
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225600 6.138884
|
|||
|
2 0.558942 15.209583
|
|||
|
3 0.833052 22.668494
|
|||
|
|
|||
|
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.524760892468947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1598 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0948 % / 99.7455 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0400
|
|||
|
|
|||
|
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 | 32 | | 0.013038 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013037 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.020564 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.020565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.893803 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.402851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007995
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4814 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 99.4204 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0695
|
|||
|
|
|||
|
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 | 32 | | 0.043012 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.043012 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.015410 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.015410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.398250 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.887954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.5634 % / 95.8644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0759
|
|||
|
|
|||
|
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 | 32 | | 0.043665 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.043699 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.029547 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.029562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443928 |
|
|||
|
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443936 |
|
|||
|
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489027 |
|
|||
|
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9370
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199427
|
|||
|
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= 0.558942
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.234850 6.390602
|
|||
|
2 0.578095 15.730753
|
|||
|
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= 0.578095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.234249 6.374243
|
|||
|
2 0.576872 15.697476
|
|||
|
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= 0.576872
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.234288 6.375291
|
|||
|
2 0.576950 15.699604
|
|||
|
|
|||
|
Converged root to diff. -0.000078 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.780862909050484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0939 % / 99.7377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0411
|
|||
|
|
|||
|
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 | 32 | | 0.013574 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.013574 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.021209 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.021209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.887920 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.414782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5785 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0978 % / 99.3237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0763
|
|||
|
|
|||
|
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 | 32 | | 0.047134 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.047134 |
|
|||
|
| 6 7 | 1 1 | 70 | | 0.018186 |
|
|||
|
| 7 6 | 1 1 | 55 | | -0.018186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.408150 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.880777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015212
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199421
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.234288
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244215 6.645417
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243949 6.638187
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243956 6.638381
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -199.113856742966931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1777 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0931 % / 99.7292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0422
|
|||
|
|
|||
|
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 | 32 | | 0.014143 |
|
|||
|
| 3 2 | 1 1 | 17 | | -0.014143 |
|
|||
|
| 6 7 | 1 1 | 70 | | -0.021892 |
|
|||
|
| 7 6 | 1 1 | 55 | | 0.021892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.882124 |
|
|||
|
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.426155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008432
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199822
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 54417
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.863027
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4756651168 12.9435062479
|
|||
|
2 0.6032506069 16.4152840405
|
|||
|
3 0.6732549478 18.3201990547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.882147636554066
|
|||
|
@@ 5 2 -198.754562146387201
|
|||
|
@@ 5 3 -198.684557805573917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3790 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.902474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.110924 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.143976 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.143976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9318
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191185
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2013 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.027186 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.027186 |
|
|||
|
| 6 2 | 1 1 | 57 | | 0.013084 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.013084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687981 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008974
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.3202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.2804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.154639 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.176788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655962 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194196
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.673255
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478487 13.020304
|
|||
|
2 0.617885 16.813504
|
|||
|
3 0.685771 18.660768
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.685771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478316 13.015648
|
|||
|
2 0.616983 16.788956
|
|||
|
3 0.684998 18.639746
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.684998
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.478326 13.015916
|
|||
|
2 0.617039 16.790483
|
|||
|
3 0.685046 18.641057
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.672766479861878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.902195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.111956 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.137931 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.137931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9298
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057668
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.030535 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.030535 |
|
|||
|
| 6 2 | 1 1 | 57 | | 0.014079 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.014079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686718 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.4571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.5429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.158333 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.166265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655932 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9556
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194466
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.617039
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479235 13.040653
|
|||
|
2 0.621840 16.921127
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621840
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479172 13.038933
|
|||
|
2 0.621509 16.912114
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621509
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479176 13.039042
|
|||
|
2 0.621532 16.912739
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.736281005258974
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7802 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.902074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112268 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.136025 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.136025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9292
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191604
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0513
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.031668 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.031668 |
|
|||
|
| 6 2 | 1 1 | 57 | | 0.014419 |
|
|||
|
| 7 3 | 1 1 | 72 | | -0.014419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686294 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199737
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.479176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480928 13.086730
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.480928
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480910 13.086217
|
|||
|
|
|||
|
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.876903108736798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.192730 |
|
|||
|
| 3 7 | 1 1 | 129 | | 0.192730 |
|
|||
|
| 5 1 | 1 2 | 29 | | 0.901749 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112832 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.132351 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.132351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056712
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108691
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.423970
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1732035989 4.7131096769
|
|||
|
2 0.2795633420 7.6073055097
|
|||
|
3 0.2815346714 7.6609481122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.184609154406473
|
|||
|
@@ 5 2 -199.078249411350754
|
|||
|
@@ 5 3 -199.076278081922908
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1203 % / 0.4874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.980985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003250 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009132 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010207 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007539 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010146 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003529 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005712 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004878 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008508 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008138 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011199 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003459 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009058 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005212 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005212 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008266 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010152 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011434 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004286 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006523 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004192 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003629 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008508 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011237 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004595 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004218 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003629 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005835 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004075 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003733 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004247 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005330 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003226 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003733 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004247 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005330 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003226 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003486 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005864 |
|
|||
|
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003241 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004096 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003162 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003486 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005864 |
|
|||
|
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003241 |
|
|||
|
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003893 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003392 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003651 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003297 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004160 |
|
|||
|
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003893 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003392 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003651 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003297 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004160 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003779 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003460 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004718 |
|
|||
|
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003486 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004325 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005608 |
|
|||
|
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003820 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003198 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003507 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004102 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005593 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008715 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003460 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004718 |
|
|||
|
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003486 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004325 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005608 |
|
|||
|
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003820 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003198 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003507 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005593 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008715 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004102 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007841 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004194 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004815 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003897 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009850 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004012 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012283 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004551 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003920 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005252 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003203 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007841 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004194 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004815 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003897 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009850 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004012 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012283 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004551 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003920 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005252 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199391
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0879 % / 99.6806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.026641 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.026641 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.015601 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.015601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693487 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7142 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0854 % / 99.2004 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.026398 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.026398 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.067691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691759 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199285
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.281535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173425 4.719147
|
|||
|
2 0.282870 7.697282
|
|||
|
3 0.284826 7.750507
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.284826
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173422 4.719042
|
|||
|
2 0.282796 7.695265
|
|||
|
3 0.284752 7.748501
|
|||
|
|
|||
|
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -199.073060587011270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1200 % / 0.4845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.980991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 |
|
|||
|
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 |
|
|||
|
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
|
|||
|
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 |
|
|||
|
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 |
|
|||
|
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 |
|
|||
|
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 |
|
|||
|
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 |
|
|||
|
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 99.6756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.027042 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.027042 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.015761 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.015761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7485 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0851 % / 99.2180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0838
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | -0.026825 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.026825 |
|
|||
|
| 5 1 | 1 2 | 29 | | -0.065996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691777 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016696
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199302
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.282796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173424 4.719106
|
|||
|
2 0.282842 7.696510
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -199.074971223830630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3954 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1200 % / 0.4845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.980991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 |
|
|||
|
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 |
|
|||
|
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
|
|||
|
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 |
|
|||
|
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 |
|
|||
|
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 |
|
|||
|
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 |
|
|||
|
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 |
|
|||
|
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 99.6756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 114 | | 0.027042 |
|
|||
|
| 3 7 | 1 1 | 129 | | -0.027042 |
|
|||
|
| 6 2 | 1 1 | 57 | | -0.015761 |
|
|||
|
| 7 3 | 1 1 | 72 | | 0.015761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009734
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199763
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.173424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173585 4.723484
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.173585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173585 4.723480
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -199.184228070208633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3968 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1198 % / 0.4833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 29 | | 0.980990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
|
|||
|
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009093 |
|
|||
|
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010163 |
|
|||
|
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007523 |
|
|||
|
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010128 |
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003520 |
|
|||
|
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005707 |
|
|||
|
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004876 |
|
|||
|
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008488 |
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008098 |
|
|||
|
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011177 |
|
|||
|
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003455 |
|
|||
|
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009033 |
|
|||
|
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004237 |
|
|||
|
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005179 |
|
|||
|
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005179 |
|
|||
|
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008246 |
|
|||
|
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010117 |
|
|||
|
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011416 |
|
|||
|
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004281 |
|
|||
|
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006518 |
|
|||
|
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004188 |
|
|||
|
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
|
|||
|
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008488 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011169 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004571 |
|
|||
|
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004206 |
|
|||
|
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
|
|||
|
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005816 |
|
|||
|
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004065 |
|
|||
|
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003697 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004219 |
|
|||
|
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005298 |
|
|||
|
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003220 |
|
|||
|
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003697 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004219 |
|
|||
|
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005298 |
|
|||
|
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003220 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003483 |
|
|||
|
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005853 |
|
|||
|
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
|
|||
|
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004098 |
|
|||
|
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003153 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003483 |
|
|||
|
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005853 |
|
|||
|
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
|
|||
|
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003892 |
|
|||
|
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
|
|||
|
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003647 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003294 |
|
|||
|
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004170 |
|
|||
|
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003892 |
|
|||
|
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
|
|||
|
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003647 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003294 |
|
|||
|
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004170 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003788 |
|
|||
|
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003923 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003435 |
|
|||
|
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004707 |
|
|||
|
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003493 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004317 |
|
|||
|
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005619 |
|
|||
|
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003813 |
|
|||
|
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003505 |
|
|||
|
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
|
|||
|
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
|
|||
|
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005576 |
|
|||
|
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008688 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003435 |
|
|||
|
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004707 |
|
|||
|
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003493 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004317 |
|
|||
|
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005619 |
|
|||
|
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003813 |
|
|||
|
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003505 |
|
|||
|
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
|
|||
|
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005576 |
|
|||
|
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008688 |
|
|||
|
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
|
|||
|
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007789 |
|
|||
|
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004188 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004797 |
|
|||
|
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003889 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009784 |
|
|||
|
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003840 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003986 |
|
|||
|
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011865 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004457 |
|
|||
|
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003892 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005236 |
|
|||
|
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003197 |
|
|||
|
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007789 |
|
|||
|
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004188 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004797 |
|
|||
|
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003889 |
|
|||
|
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009784 |
|
|||
|
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003840 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003986 |
|
|||
|
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011865 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004457 |
|
|||
|
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003892 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005236 |
|
|||
|
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003107
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.710969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1803443881 4.9074204359
|
|||
|
2 0.5713457075 15.5471075624
|
|||
|
3 0.6949484501 18.9105092823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.177468365189071
|
|||
|
@@ 6 2 -198.786467045874161
|
|||
|
@@ 6 3 -198.662864303214064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.4622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.5378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.859730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173738
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.6736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.089107 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.419778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.942832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179316 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.058057 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060347 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058669 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057859
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.694948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180448 4.910250
|
|||
|
2 0.571836 15.560441
|
|||
|
3 0.694936 18.910179
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.662876443468605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.5083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.4917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7559
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.859997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3065 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.6935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.089229 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.419505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.942925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179083 |
|
|||
|
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057975 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060315 |
|
|||
|
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058606 |
|
|||
|
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057802
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.571836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181224 4.931354
|
|||
|
2 0.575475 15.659470
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181202 4.930753
|
|||
|
2 0.575372 15.656678
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575372
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181202 4.930770
|
|||
|
2 0.575375 15.656759
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.782437440593839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.861914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.452818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.1676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.090441 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.417478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.850381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179814
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.181202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183438 4.991611
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.183438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183427 4.991302
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.174385786256920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.7645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.2355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.867227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.442946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096406
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.680564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1684801937 4.5845792827
|
|||
|
2 0.4885781239 13.2948870448
|
|||
|
3 0.6787992382 18.4710668723
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.189332559625456
|
|||
|
@@ 6 2 -198.869234629477262
|
|||
|
@@ 6 3 -198.679013515127025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7739 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 5.0748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.961297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.5359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3471 % / 61.1170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.149974 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.565291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120890
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.961515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033261
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.678799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168484 4.584684
|
|||
|
2 0.488635 13.296431
|
|||
|
3 0.678788 18.470765
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.679024613061529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 5.0735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.961303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.5340 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3471 % / 61.1189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.149975 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.565274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 82 | | 0.961515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 |
|
|||
|
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033261
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.488635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169339 4.607945
|
|||
|
2 0.494676 13.460824
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169320 4.607418
|
|||
|
2 0.494495 13.455891
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169320 4.607428
|
|||
|
2 0.494500 13.456034
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.863312586494629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 4.9306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.962081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.200595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.2411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3485 % / 61.4104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 83 | | 0.153327 |
|
|||
|
| 5 2 | 1 1 | 31 | | 0.561415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.744725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120401
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159698
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170639 4.643328
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.170639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170639 4.643333
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.187173394704786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 4.7233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 31 | | 0.963201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.195663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195065
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044157
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 52664
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.710969
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1803443881 4.9074204359
|
|||
|
2 0.5713457075 15.5471075624
|
|||
|
3 0.6949484501 18.9105092823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.177468365189071
|
|||
|
@@ 7 2 -198.786467045874161
|
|||
|
@@ 7 3 -198.662864303214064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.4622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.5378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.859730 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173738
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5471 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.6736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.089107 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.419778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849786 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.942832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179316 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.058057 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060347 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058669 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057859
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.694948
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180448 4.910250
|
|||
|
2 0.571836 15.560441
|
|||
|
3 0.694936 18.910179
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.662876443468633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.5083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.4917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7559
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.859997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5604 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.3065 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.6935 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4891
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.089229 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.419505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.942925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179083 |
|
|||
|
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057975 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060315 |
|
|||
|
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058606 |
|
|||
|
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191465
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057802
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.571836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181224 4.931354
|
|||
|
2 0.575475 15.659470
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181202 4.930753
|
|||
|
2 0.575372 15.656678
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.575372
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181202 4.930770
|
|||
|
2 0.575375 15.656759
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.782437440593839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9308 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8401 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1599 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.861914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.452818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.1676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 80.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.090441 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.417478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.850381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179814
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.181202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183438 4.991611
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.183438
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.183427 4.991302
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.174385786256920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.7645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.2355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.867227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.442946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096406
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 105212
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.680564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1684801937 4.5845792827
|
|||
|
2 0.4885781239 13.2948870448
|
|||
|
3 0.6787992382 18.4710668723
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.189332559625427
|
|||
|
@@ 7 2 -198.869234629477262
|
|||
|
@@ 7 3 -198.679013515127025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7739 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 5.0748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2585
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.961297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.5359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3471 % / 61.1170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.149974 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.565291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743300 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120890
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.961515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033261
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.678799
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168484 4.584684
|
|||
|
2 0.488635 13.296431
|
|||
|
3 0.678788 18.470765
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.679024613061529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 5.0735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.961303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194705
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.5340 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3471 % / 61.1189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7587
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.149975 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.565274 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4708 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2343 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 90 | | 0.961515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 |
|
|||
|
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033261
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.488635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169339 4.607945
|
|||
|
2 0.494676 13.460824
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169320 4.607418
|
|||
|
2 0.494495 13.455891
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.494495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169320 4.607428
|
|||
|
2 0.494500 13.456034
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.863312586494629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9182 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 4.9306 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.962081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.200595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194852
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.2411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.3485 % / 61.4104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7539
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 91 | | 0.153327 |
|
|||
|
| 5 3 | 1 1 | 39 | | 0.561415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.744725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120401
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159698
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170639 4.643328
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.170639
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170639 4.643333
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.187173394704757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 4.7233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 39 | | 0.963201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.195663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195065
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044157
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 50936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.799643
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2675080602 7.2792646046
|
|||
|
2 0.6083765176 16.5547671652
|
|||
|
3 0.7969579839 21.6863298982
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.090304693161784
|
|||
|
@@ 8 2 -198.749436235715791
|
|||
|
@@ 8 3 -198.560854769465436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.012489 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.012489 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.007657 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.007657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2167 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.028359 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.028359 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.013447 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.013447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687513 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009310
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4370 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.670240 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.670240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131977 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191245
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058525
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.796958
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267583 7.281303
|
|||
|
2 0.608588 16.560525
|
|||
|
3 0.796958 21.686343
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.560854281161284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.012489 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.012489 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.007657 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.007657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004601
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.028411 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.028411 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.013456 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.013456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687499 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009324
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.670250 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.670250 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131955 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058518
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.608588
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272633 7.418719
|
|||
|
2 0.622421 16.936949
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.622421
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272276 7.408993
|
|||
|
2 0.621469 16.911025
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.621469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272300 7.409665
|
|||
|
2 0.621535 16.912817
|
|||
|
|
|||
|
Converged root to diff. -0.000066 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.736278140340318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0550 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9450 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0235
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.012811 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.012811 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.007774 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.007774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694444 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.031696 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.031696 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.014417 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.014417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.686294 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.686294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010262
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199737
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280751 7.639626
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.280751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280560 7.634414
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.280560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280564 7.634532
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -199.077248838350926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0584 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0242
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.013333 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.013333 |
|
|||
|
| 6 3 | 1 1 | 32 | | -0.007976 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.007976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694310 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694310 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199942
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101788
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.784879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2703138165 7.3556131182
|
|||
|
2 0.5199049267 14.1473327123
|
|||
|
3 0.7813268802 21.2609859310
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -199.087498936826165
|
|||
|
@@ 8 2 -198.837907826660512
|
|||
|
@@ 8 3 -198.576485873121158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0891 % / 99.6950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0465
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.025445 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.025445 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.015164 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.015164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1043 % / 99.4642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.037249 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.037249 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.020966 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.020966 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687226 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2759 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6351 % / 2.0891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.685486 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.685486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065829 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065829 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043438 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197257
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033010
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.781327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.270412 7.358275
|
|||
|
2 0.520195 14.155227
|
|||
|
3 0.781324 21.260895
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.576489210256341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2160 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0891 % / 99.6948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0465
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.025457 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.025457 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.015165 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.015165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1043 % / 99.4631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.037302 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.037302 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.020993 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.020993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687200 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6349 % / 2.0882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.685493 |
|
|||
|
| 3 6 | 1 1 | 55 | | 0.685493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065812 |
|
|||
|
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065812 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043432 |
|
|||
|
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033004
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.277227 7.543720
|
|||
|
2 0.539581 14.682755
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.539581
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276745 7.530614
|
|||
|
2 0.538263 14.646892
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.538263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276778 7.531504
|
|||
|
2 0.538353 14.649337
|
|||
|
|
|||
|
Converged root to diff. -0.000090 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.819459509782661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2270 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0882 % / 99.6848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.026306 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.026306 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.015473 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.015473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693539 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5321 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1041 % / 99.3638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | 0.042288 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.042288 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.022824 |
|
|||
|
| 7 2 | 1 1 | 17 | | -0.022824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.685453 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.685453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199467
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.276778
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.282977 7.700201
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.282977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.282838 7.696407
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.282838
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.282841 7.696492
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -199.074971852780919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2371 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 99.6754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 70 | | -0.027060 |
|
|||
|
| 3 6 | 1 1 | 55 | | -0.027060 |
|
|||
|
| 6 3 | 1 1 | 32 | | 0.015763 |
|
|||
|
| 7 2 | 1 1 | 17 | | 0.015763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693421 |
|
|||
|
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199763
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
Total MP2 energy: -199.3335654652
|
|||
|
Total CC2 energy: -199.3447691757
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8593814 | 23.38496 | 188612.416 | 92.43 |
|
|||
|
| ^1Ag | 2 | 0.8635968 | 23.49966 | 189537.591 | 92.50 |
|
|||
|
| ^1Ag | 3 | 0.8799382 | 23.94434 | 193124.104 | 93.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8125047 | 22.10938 | 178324.178 | 98.28 |
|
|||
|
| ^3Ag | 2 | 0.8441438 | 22.97032 | 185268.157 | 97.48 |
|
|||
|
| ^3Ag | 3 | 0.8447455 | 22.98669 | 185400.196 | 98.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 |
|
|||
|
| ^1B3u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 |
|
|||
|
| ^1B3u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 |
|
|||
|
| ^3B3u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 |
|
|||
|
| ^3B3u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 |
|
|||
|
| ^1B2u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 |
|
|||
|
| ^1B2u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 |
|
|||
|
| ^3B2u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 |
|
|||
|
| ^3B2u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8593820 | 23.38497 | 188612.539 | 91.87 |
|
|||
|
| ^1B1g | 2 | 0.8608329 | 23.42445 | 188930.977 | 92.25 |
|
|||
|
| ^1B1g | 3 | 0.8978768 | 24.43247 | 197061.175 | 93.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8441461 | 22.97038 | 185268.647 | 97.48 |
|
|||
|
| ^3B1g | 2 | 0.8606776 | 23.42023 | 188896.899 | 96.65 |
|
|||
|
| ^3B1g | 3 | 0.8893568 | 24.20063 | 195191.260 | 96.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4987868 | 13.57268 | 109471.054 | 96.54 |
|
|||
|
| ^1B1u | 2 | 0.7749324 | 21.08698 | 170078.010 | 93.36 |
|
|||
|
| ^1B1u | 3 | 0.8285224 | 22.54524 | 181839.652 | 91.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1822783 | 4.96005 | 40005.467 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.7417931 | 20.18522 | 162804.771 | 97.81 |
|
|||
|
| ^3B1u | 3 | 0.7625013 | 20.74872 | 167349.690 | 97.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 |
|
|||
|
| ^1B2g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 |
|
|||
|
| ^1B2g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 |
|
|||
|
| ^3B2g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 |
|
|||
|
| ^3B2g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 |
|
|||
|
| ^1B3g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 |
|
|||
|
| ^1B3g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 |
|
|||
|
| ^3B3g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 |
|
|||
|
| ^3B3g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.7749324 | 21.08698 | 170078.005 | 93.36 |
|
|||
|
| ^1Au | 2 | 0.7764201 | 21.12746 | 170404.506 | 93.52 |
|
|||
|
| ^1Au | 3 | 0.9811981 | 26.69976 | 215348.097 | 91.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.7625021 | 20.74874 | 167349.868 | 97.48 |
|
|||
|
| ^3Au | 2 | 0.7765446 | 21.13085 | 170431.844 | 97.25 |
|
|||
|
| ^3Au | 3 | 0.9725189 | 26.46359 | 213443.232 | 96.44 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.4853877670
|
|||
|
2 ^1Ag -198.4811723598
|
|||
|
3 ^1Ag -198.4648310049
|
|||
|
1 ^3Ag -198.5322644279
|
|||
|
2 ^3Ag -198.5006253333
|
|||
|
3 ^3Ag -198.5000237170
|
|||
|
1 ^1B3u -199.2177929234
|
|||
|
2 ^1B3u -198.6011151797
|
|||
|
3 ^1B3u -198.5826904436
|
|||
|
1 ^3B3u -199.2588622070
|
|||
|
2 ^3B3u -198.6162217469
|
|||
|
3 ^3B3u -198.5979572120
|
|||
|
1 ^1B2u -199.2177929234
|
|||
|
2 ^1B2u -198.6011151797
|
|||
|
3 ^1B2u -198.5826904436
|
|||
|
1 ^3B2u -199.2588622070
|
|||
|
2 ^3B2u -198.6162217469
|
|||
|
3 ^3B2u -198.5979572120
|
|||
|
1 ^1B1g -198.4853872086
|
|||
|
2 ^1B1g -198.4839362985
|
|||
|
3 ^1B1g -198.4468923885
|
|||
|
1 ^3B1g -198.5006231003
|
|||
|
2 ^3B1g -198.4840915659
|
|||
|
3 ^3B1g -198.4554123479
|
|||
|
1 ^1B1u -198.8459823498
|
|||
|
2 ^1B1u -198.5698367349
|
|||
|
3 ^1B1u -198.5162467524
|
|||
|
1 ^3B1u -199.1624908524
|
|||
|
2 ^3B1u -198.6029760530
|
|||
|
3 ^3B1u -198.5822678764
|
|||
|
1 ^1B2g -199.1263303397
|
|||
|
2 ^1B2g -198.6737401579
|
|||
|
3 ^1B2g -198.5153107488
|
|||
|
1 ^3B2g -199.1569093399
|
|||
|
2 ^3B2g -198.6860360312
|
|||
|
3 ^3B2g -198.5239234005
|
|||
|
1 ^1B3g -199.1263303397
|
|||
|
2 ^1B3g -198.6737401579
|
|||
|
3 ^1B3g -198.5153107488
|
|||
|
1 ^3B3g -199.1569093399
|
|||
|
2 ^3B3g -198.6860360312
|
|||
|
3 ^3B3g -198.5239234005
|
|||
|
1 ^1Au -198.5698367609
|
|||
|
2 ^1Au -198.5683491111
|
|||
|
3 ^1Au -198.3635710418
|
|||
|
1 ^3Au -198.5822670641
|
|||
|
2 ^3Au -198.5682245503
|
|||
|
3 ^3Au -198.3722502446
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
Total RSTAR energy: -199.3447691757
|
|||
|
Total CCSD energy: -199.3322847181
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.4004254 | 10.89613 | 87883.218 | 0.17 |
|
|||
|
| ^1Ag | 2 | 0.4050705 | 11.02253 | 88902.707 | 0.29 |
|
|||
|
| ^1Ag | 3 | 0.7783674 | 21.18045 | 170831.889 | 35.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8143120 | 22.15856 | 178720.832 | 98.38 |
|
|||
|
| ^3Ag | 2 | 0.8355804 | 22.73730 | 183388.695 | 98.17 |
|
|||
|
| ^3Ag | 3 | 0.8548030 | 23.26037 | 187607.563 | 98.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 |
|
|||
|
| ^1B3u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 |
|
|||
|
| ^1B3u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 |
|
|||
|
| ^3B3u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 |
|
|||
|
| ^3B3u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 |
|
|||
|
| ^1B2u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 |
|
|||
|
| ^1B2u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 |
|
|||
|
| ^3B2u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 |
|
|||
|
| ^3B2u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.4004269 | 10.89617 | 87883.545 | 0.09 |
|
|||
|
| ^1B1g | 2 | 0.8748868 | 23.80688 | 192015.465 | 84.82 |
|
|||
|
| ^1B1g | 3 | 0.8792725 | 23.92622 | 192978.015 | 94.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3926423 | 10.68434 | 86175.024 | 0.33 |
|
|||
|
| ^3B1g | 2 | 0.8174151 | 22.24300 | 179401.869 | 16.39 |
|
|||
|
| ^3B1g | 3 | 0.8548027 | 23.26036 | 187607.496 | 98.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4963484 | 13.50633 | 108935.891 | 94.50 |
|
|||
|
| ^1B1u | 2 | 0.7971487 | 21.69152 | 174953.911 | 93.97 |
|
|||
|
| ^1B1u | 3 | 0.8630273 | 23.48417 | 189412.603 | 88.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1645974 | 4.47892 | 36124.960 | 99.47 |
|
|||
|
| ^3B1u | 2 | 0.4223583 | 11.49295 | 92696.939 | 0.49 |
|
|||
|
| ^3B1u | 3 | 0.4239703 | 11.53682 | 93050.724 | 0.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 |
|
|||
|
| ^1B2g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 |
|
|||
|
| ^1B2g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 |
|
|||
|
| ^3B2g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 |
|
|||
|
| ^3B2g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 |
|
|||
|
| ^1B3g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 |
|
|||
|
| ^1B3g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 |
|
|||
|
| ^3B3g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 |
|
|||
|
| ^3B3g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4201984 | 11.43418 | 92222.889 | 0.12 |
|
|||
|
| ^1Au | 2 | 0.7971483 | 21.69151 | 174953.836 | 93.97 |
|
|||
|
| ^1Au | 3 | 0.7996427 | 21.75939 | 175501.291 | 94.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4223585 | 11.49296 | 92696.970 | 0.49 |
|
|||
|
| ^3Au | 2 | 0.7820448 | 21.28052 | 171639.003 | 98.24 |
|
|||
|
| ^3Au | 3 | 0.7848788 | 21.35764 | 172260.981 | 69.33 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.9318593111
|
|||
|
2 ^1Ag -198.9272141781
|
|||
|
3 ^1Ag -198.5539173516
|
|||
|
1 ^3Ag -198.5179726839
|
|||
|
2 ^3Ag -198.4967043329
|
|||
|
3 ^3Ag -198.4774817557
|
|||
|
1 ^1B3u -199.2115212812
|
|||
|
2 ^1B3u -198.5665784780
|
|||
|
3 ^1B3u -198.5440482022
|
|||
|
1 ^3B3u -199.2504096323
|
|||
|
2 ^3B3u -198.6031036301
|
|||
|
3 ^3B3u -198.5961724235
|
|||
|
1 ^1B2u -199.2115212812
|
|||
|
2 ^1B2u -198.5665784780
|
|||
|
3 ^1B2u -198.5440482022
|
|||
|
1 ^3B2u -199.2504096323
|
|||
|
2 ^3B2u -198.6031036301
|
|||
|
3 ^3B2u -198.5961724235
|
|||
|
1 ^1B1g -198.9318578186
|
|||
|
2 ^1B1g -198.4573978769
|
|||
|
3 ^1B1g -198.4530121779
|
|||
|
1 ^3B1g -198.9396424169
|
|||
|
2 ^3B1g -198.5148696497
|
|||
|
3 ^3B1g -198.4774820635
|
|||
|
1 ^1B1u -198.8359362739
|
|||
|
2 ^1B1u -198.5351360379
|
|||
|
3 ^1B1u -198.4692573908
|
|||
|
1 ^3B1u -199.1676872883
|
|||
|
2 ^3B1u -198.9099263825
|
|||
|
3 ^3B1u -198.9083144183
|
|||
|
1 ^1B2g -199.1329657654
|
|||
|
2 ^1B2g -198.6355194551
|
|||
|
3 ^1B2g -198.6213161736
|
|||
|
1 ^3B2g -199.1535032906
|
|||
|
2 ^3B2g -198.6957202226
|
|||
|
3 ^3B2g -198.6517209584
|
|||
|
1 ^1B3g -199.1329657654
|
|||
|
2 ^1B3g -198.6355194551
|
|||
|
3 ^1B3g -198.6213161736
|
|||
|
1 ^3B3g -199.1535032906
|
|||
|
2 ^3B3g -198.6957202226
|
|||
|
3 ^3B3g -198.6517209584
|
|||
|
1 ^1Au -198.9120863135
|
|||
|
2 ^1Au -198.5351363801
|
|||
|
3 ^1Au -198.5326419916
|
|||
|
1 ^3Au -198.9099262422
|
|||
|
2 ^3Au -198.5502398719
|
|||
|
3 ^3Au -198.5474059286
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7450904292
|
|||
|
Total RSTAR energy: -199.3322847181
|
|||
|
Total CC3 energy: -199.3578127533
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2555646 | 6.95427 | 56089.950 | 0.09 |
|
|||
|
| ^1Ag | 2 | 0.2633893 | 7.16719 | 57807.280 | 0.17 |
|
|||
|
| ^1Ag | 3 | 0.6445936 | 17.54028 | 141471.946 | 14.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8119801 | 22.09510 | 178209.022 | 96.65 |
|
|||
|
| ^3Ag | 2 | 0.8285098 | 22.54490 | 181836.887 | 89.98 |
|
|||
|
| ^3Ag | 3 | 0.8412804 | 22.89241 | 184639.711 | 64.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 |
|
|||
|
| ^1B3u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 |
|
|||
|
| ^1B3u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 |
|
|||
|
| ^3B3u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 |
|
|||
|
| ^3B3u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 |
|
|||
|
| ^1B2u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 |
|
|||
|
| ^1B2u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 |
|
|||
|
| ^3B2u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 |
|
|||
|
| ^3B2u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.2555655 | 6.95429 | 56090.138 | 0.05 |
|
|||
|
| ^1B1g | 2 | 0.6512278 | 17.72081 | 142927.983 | 0.23 |
|
|||
|
| ^1B1g | 3 | 0.8750647 | 23.81172 | 192054.501 | 88.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2439560 | 6.63838 | 53542.155 | 0.18 |
|
|||
|
| ^3B1g | 2 | 0.5769498 | 15.69960 | 126625.853 | 0.58 |
|
|||
|
| ^3B1g | 3 | 0.8330519 | 22.66849 | 182833.748 | 0.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4809096 | 13.08622 | 105547.466 | 91.96 |
|
|||
|
| ^1B1u | 2 | 0.6215317 | 16.91274 | 136410.450 | 0.26 |
|
|||
|
| ^1B1u | 3 | 0.6850463 | 18.64106 | 150350.277 | 5.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1735847 | 4.72348 | 38097.434 | 99.40 |
|
|||
|
| ^3B1u | 2 | 0.2828415 | 7.69651 | 62076.540 | 0.24 |
|
|||
|
| ^3B1u | 3 | 0.2847522 | 7.74850 | 62495.876 | 0.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 |
|
|||
|
| ^1B2g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 |
|
|||
|
| ^1B2g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 |
|
|||
|
| ^3B2g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 |
|
|||
|
| ^3B2g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 |
|
|||
|
| ^1B3g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 |
|
|||
|
| ^1B3g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 |
|
|||
|
| ^3B3g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 |
|
|||
|
| ^3B3g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2805639 | 7.63453 | 61576.661 | 0.06 |
|
|||
|
| ^1Au | 2 | 0.6215346 | 16.91282 | 136411.079 | 0.26 |
|
|||
|
| ^1Au | 3 | 0.7969585 | 21.68634 | 174912.165 | 91.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2828409 | 7.69649 | 62076.402 | 0.24 |
|
|||
|
| ^3Au | 2 | 0.5383532 | 14.64934 | 118154.879 | 0.53 |
|
|||
|
| ^3Au | 3 | 0.7813235 | 21.26090 | 171480.695 | 97.28 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -199.1022481348
|
|||
|
2 ^1Ag -199.0944234053
|
|||
|
3 ^1Ag -198.7132191324
|
|||
|
1 ^3Ag -198.5458326956
|
|||
|
2 ^3Ag -198.5293029281
|
|||
|
3 ^3Ag -198.5165323233
|
|||
|
1 ^1B3u -199.2415561658
|
|||
|
2 ^1B3u -198.7140896907
|
|||
|
3 ^1B3u -198.5944137978
|
|||
|
1 ^3B3u -199.2764390031
|
|||
|
2 ^3B3u -198.7768781149
|
|||
|
3 ^3B3u -198.6242159748
|
|||
|
1 ^1B2u -199.2415561658
|
|||
|
2 ^1B2u -198.7140896907
|
|||
|
3 ^1B2u -198.5944137978
|
|||
|
1 ^3B2u -199.2764390031
|
|||
|
2 ^3B2u -198.7768781149
|
|||
|
3 ^3B2u -198.6242159748
|
|||
|
1 ^1B1g -199.1022472785
|
|||
|
2 ^1B1g -198.7065849383
|
|||
|
3 ^1B1g -198.4827480524
|
|||
|
1 ^3B1g -199.1138567430
|
|||
|
2 ^3B1g -198.7808629091
|
|||
|
3 ^3B1g -198.5247608925
|
|||
|
1 ^1B1u -198.8769031087
|
|||
|
2 ^1B1u -198.7362810053
|
|||
|
3 ^1B1u -198.6727664799
|
|||
|
1 ^3B1u -199.1842280702
|
|||
|
2 ^3B1u -199.0749712238
|
|||
|
3 ^3B1u -199.0730605870
|
|||
|
1 ^1B2g -199.1743857863
|
|||
|
2 ^1B2g -198.7824374406
|
|||
|
3 ^1B2g -198.6628764435
|
|||
|
1 ^3B2g -199.1871733947
|
|||
|
2 ^3B2g -198.8633125865
|
|||
|
3 ^3B2g -198.6790246131
|
|||
|
1 ^1B3g -199.1743857863
|
|||
|
2 ^1B3g -198.7824374406
|
|||
|
3 ^1B3g -198.6628764435
|
|||
|
1 ^3B3g -199.1871733947
|
|||
|
2 ^3B3g -198.8633125865
|
|||
|
3 ^3B3g -198.6790246131
|
|||
|
1 ^1Au -199.0772488384
|
|||
|
2 ^1Au -198.7362781403
|
|||
|
3 ^1Au -198.5608542812
|
|||
|
1 ^3Au -199.0749718528
|
|||
|
2 ^3Au -198.8194595098
|
|||
|
3 ^3Au -198.5764892103
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 113693.476 29329.009
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 17:28:09 2020
|
|||
|
Host name : nazare013.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 31 hours 34 minutes 57 seconds
|
|||
|
Total wall time used in DALTON: 8 hours 8 minutes 50 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 17:28:09 2020
|
|||
|
Host name : nazare013.cluster
|