18719 lines
862 KiB
Plaintext
18719 lines
862 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) : Sat Jan 25 09:22:22 2020
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Host name : nazare021.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/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.400
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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: 7.00000
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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 = 7 :
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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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7 : 0.00000000 0.00000000 1.20000000 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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| 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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| 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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||
|
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Isotopic Masses
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||
---------------
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||
|
||
N _1 14.003074
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||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
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||
|
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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
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
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||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.293229 0.000000 1.000000 0.000000
|
||
IC 11.293229 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 44750.62 MHz ( 1.492720 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 20.416666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N 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 1.69 seconds
|
||
Total CPU time used in HERMIT: 1.86 seconds
|
||
Total wall time used in HERMIT: 0.62 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
|
||
-15.682495 -1.298979 -0.508019
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.619055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.619055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.681787 -0.832970 -0.273349
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.398345
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.398345
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:22 2020
|
||
Host name : nazare021.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.668625390 2.45D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013006
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.889340226 4.48D-01 -2.21D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005752
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.897944994 9.29D-02 -8.60D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009309
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.898682401 2.03D-02 -7.37D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008665
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.898723310 3.65D-03 -4.09D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008840
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.898724897 4.26D-04 -1.59D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008816
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.898724914 3.32D-05 -1.71D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008820
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.898724914 4.95D-06 -1.03D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008819
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.898724914 7.23D-07 -2.90D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.898724914387 7.23D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.73782837 -1.35374982 -0.61561224 0.27407481 0.39989917
|
||
0.76695860 1.11103781 1.25691908 1.65423673 2.48321536
|
||
2.84918350 2.94579513 3.03277499 3.33248788 4.33493523
|
||
6.61631274 6.73459128 7.03670511 7.24732368 8.64177872
|
||
8.78402004 8.92645538 9.10359826
|
||
|
||
2 B3u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
|
||
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
|
||
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
|
||
25.93009555
|
||
|
||
3 B2u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
|
||
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
|
||
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
|
||
25.93009555
|
||
|
||
4 B1g 0.76695860 2.48321536 2.94579513 6.73459128 7.03670511
|
||
8.78402004 8.92645538 10.49487082
|
||
|
||
5 B1u -15.73627727 -0.83196015 0.27862243 0.53868403 0.68573391
|
||
1.09457215 1.22131972 1.47951215 2.70562760 3.09623664
|
||
3.15754844 3.18855413 3.47584059 4.73253761 5.41883931
|
||
6.78884032 7.22389208 7.94943761 8.62033704 9.01754926
|
||
9.09707473 9.67302695
|
||
|
||
6 B2g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
|
||
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
|
||
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
|
||
26.26808715
|
||
|
||
7 B3g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
|
||
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
|
||
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
|
||
26.26808715
|
||
|
||
8 Au 1.09457215 3.09623664 3.47584059 7.22389208 8.62033704
|
||
9.09707473 9.67302695 11.40191493
|
||
|
||
E(LUMO) : 0.07854696 au (symmetry 7)
|
||
- E(HOMO) : -0.55028774 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.62883470 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.473 0.283
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.898724914387
|
||
@ Nuclear repulsion: 20.416666666667
|
||
@ Electronic energy: -129.315391581053
|
||
|
||
@ Final gradient norm: 0.000000723203
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:23 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0087 0.0030 0.0894 0.0074 0.0000 0.1986
|
||
2 N :s 0.0069 0.6354 0.2374 0.0884 0.0157 0.0000 1.1845
|
||
3 N :s 0.0009 0.0083 -0.0225 -0.7906 -0.1680 -0.0000 -1.8982
|
||
4 N :s -0.0055 -0.0503 0.0383 -0.2138 -0.1132 0.0000 1.3787
|
||
5 N :s -0.0031 -0.0995 0.1794 3.1924 0.2832 -0.0000 3.6224
|
||
6 N :pz -0.0095 -0.2587 0.6861 -0.1377 0.1834 0.0000 -0.0291
|
||
7 N :pz 0.0053 0.0018 -0.0078 0.1335 -0.7194 -0.0000 -0.4451
|
||
8 N :pz 0.0050 0.0508 -0.0453 -0.6111 3.3091 -0.0000 2.1233
|
||
9 N :pz 0.0023 0.0497 -0.0564 0.1262 -1.7277 0.0000 -0.9046
|
||
10 N :dxx -0.0006 0.0003 0.0014 -0.0306 -0.0048 0.0787 -0.0776
|
||
11 N :dyy -0.0006 0.0003 0.0014 -0.0306 -0.0048 -0.0787 -0.0776
|
||
12 N :dzz -0.0009 0.0038 -0.0023 -0.0276 -0.0019 -0.0000 -0.0267
|
||
13 N :dxx 0.0010 -0.0063 0.0014 -0.0465 0.0116 -0.3494 -0.0757
|
||
14 N :dyy 0.0010 -0.0063 0.0014 -0.0465 0.0116 0.3494 -0.0757
|
||
15 N :dzz 0.0029 0.0110 -0.0172 -0.0799 -0.0761 0.0000 -0.3091
|
||
16 N :dxx 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 0.3396 -1.3229
|
||
17 N :dyy 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 -0.3396 -1.3229
|
||
18 N :dzz 0.0004 0.0108 -0.0206 -0.5953 -0.0405 -0.0000 -0.8264
|
||
19 N :fxxz -0.0002 -0.0002 0.0001 0.0048 -0.0203 -0.0016 -0.0090
|
||
20 N :fyyz -0.0002 -0.0002 0.0001 0.0048 -0.0203 0.0016 -0.0090
|
||
21 N :fzzz -0.0003 -0.0015 0.0011 0.0042 -0.0178 -0.0000 -0.0075
|
||
22 N :fxxz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 0.0006 -0.2096
|
||
23 N :fyyz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 -0.0006 -0.2096
|
||
24 N :fzzz -0.0003 -0.0042 0.0019 0.0665 -0.3666 0.0000 -0.2460
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 0.0332 -0.0250
|
||
26 N :g500 -0.0002 0.0009 -0.0001 -0.0187 -0.0043 0.0000 -0.0500
|
||
27 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 0.0333 -0.0406
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 -0.0332 -0.0250
|
||
29 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 -0.0333 -0.0406
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1207 -0.0692 -0.0000 0.2590 -0.0000 -0.3193
|
||
2 N :s -0.7335 -0.3308 -0.0000 0.6941 -0.0000 -0.6797
|
||
3 N :s 0.8391 0.6083 0.0000 -3.8375 0.0000 3.6144
|
||
4 N :s -1.6311 -2.6385 -0.0000 5.3615 -0.0000 -6.3379
|
||
5 N :s -1.0383 0.3995 0.0000 2.5960 0.0000 -1.6878
|
||
6 N :pz -0.4869 0.4234 -0.0000 -0.1222 -0.0000 0.1534
|
||
7 N :pz -1.2974 2.3806 -0.0000 -0.5916 -0.0000 -0.6533
|
||
8 N :pz 5.9997 -9.3481 0.0000 3.3179 0.0000 3.3572
|
||
9 N :pz -1.3212 0.1266 -0.0000 -0.7631 -0.0000 -0.6738
|
||
10 N :dxx 0.0133 -0.0161 -0.0786 -0.1380 -0.1744 0.0995
|
||
11 N :dyy 0.0133 -0.0161 0.0786 -0.1380 0.1744 0.0995
|
||
12 N :dzz 0.0771 0.1163 0.0000 -0.0253 0.0000 0.1882
|
||
13 N :dxx 0.1475 0.2352 0.5078 0.0556 1.2062 0.5259
|
||
14 N :dyy 0.1475 0.2352 -0.5078 0.0556 -1.2062 0.5259
|
||
15 N :dzz -0.1650 -0.4162 -0.0000 -1.1572 -0.0000 -0.3598
|
||
16 N :dxx 0.2274 -0.1876 -0.1598 -1.3144 -0.2460 0.7328
|
||
17 N :dyy 0.2274 -0.1876 0.1598 -1.3144 0.2460 0.7328
|
||
18 N :dzz 1.0540 1.1125 0.0000 -0.5898 0.0000 1.4393
|
||
19 N :fxxz -0.0364 0.0532 0.0278 -0.0197 -0.0150 -0.0319
|
||
20 N :fyyz -0.0364 0.0532 -0.0278 -0.0197 0.0150 -0.0319
|
||
21 N :fzzz -0.0258 0.0710 -0.0000 0.0049 0.0000 -0.0093
|
||
22 N :fxxz -0.6044 1.1194 -0.2920 -0.3806 0.1324 -0.4051
|
||
23 N :fyyz -0.6044 1.1194 0.2920 -0.3806 -0.1324 -0.4051
|
||
24 N :fzzz -0.6847 1.0963 -0.0000 -0.4668 -0.0000 -0.5455
|
||
25 N :g500 0.0031 -0.0100 -0.0370 -0.0530 -0.0841 0.0258
|
||
26 N :g500 0.0063 -0.0200 -0.0000 -0.1059 -0.0000 0.0516
|
||
27 N :g500 0.0188 0.0385 -0.0412 -0.0698 -0.0755 0.0871
|
||
28 N :g500 0.0031 -0.0100 0.0370 -0.0530 0.0841 0.0258
|
||
29 N :g500 0.0188 0.0385 0.0412 -0.0698 0.0755 0.0871
|
||
30 N :g500 0.0288 0.0441 0.0000 0.0134 0.0000 0.0744
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
|
||
2 N :px -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
|
||
3 N :px -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
|
||
4 N :px 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
|
||
5 N :dxz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
|
||
6 N :dxz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
|
||
7 N :dxz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
|
||
8 N :fxxx 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
|
||
9 N :fxyy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
|
||
10 N :fxzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
|
||
11 N :fxxx 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
|
||
12 N :fxyy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
|
||
13 N :fxzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
|
||
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
|
||
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
|
||
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 -0.0000 -0.1350 -0.0172
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.0789 -0.0000 -0.8465 -3.9712
|
||
2 N :px -0.2784 0.0000 0.1298 0.5164
|
||
3 N :px 0.7114 0.0000 1.1354 5.2222
|
||
4 N :px 0.0314 0.0000 0.1485 0.7971
|
||
5 N :dxz -0.1803 -0.0000 -0.5720 0.4285
|
||
6 N :dxz 1.3718 0.0000 2.6122 -1.6196
|
||
7 N :dxz -0.5343 0.0000 -0.2961 0.1329
|
||
8 N :fxxx 0.0055 0.0010 -0.0409 0.1643
|
||
9 N :fxyy 0.0055 -0.0030 -0.0409 0.1643
|
||
10 N :fxzz -0.0548 -0.0000 0.2238 -0.0060
|
||
11 N :fxxx -0.2430 -0.0140 -0.0946 -0.5320
|
||
12 N :fxyy -0.2430 0.0420 -0.0946 -0.5320
|
||
13 N :fxzz 0.3623 0.0000 -0.1748 -0.4455
|
||
14 N :g500 -0.0829 -0.1370 -0.1386 0.1608
|
||
15 N :g500 -0.0829 0.4109 -0.1386 0.1608
|
||
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
|
||
2 N :py -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
|
||
3 N :py -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
|
||
4 N :py 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
|
||
5 N :dyz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
|
||
6 N :dyz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
|
||
7 N :dyz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
|
||
8 N :fxxy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
|
||
9 N :fyyy 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
|
||
10 N :fyzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
|
||
11 N :fxxy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
|
||
12 N :fyyy 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
|
||
13 N :fyzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
|
||
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
|
||
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
|
||
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 0.0000 -0.1350 -0.0172
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.0789 0.0000 -0.8465 -3.9712
|
||
2 N :py -0.2784 -0.0000 0.1298 0.5164
|
||
3 N :py 0.7114 -0.0000 1.1354 5.2222
|
||
4 N :py 0.0314 -0.0000 0.1485 0.7971
|
||
5 N :dyz -0.1803 -0.0000 -0.5720 0.4285
|
||
6 N :dyz 1.3718 0.0000 2.6122 -1.6196
|
||
7 N :dyz -0.5343 0.0000 -0.2961 0.1329
|
||
8 N :fxxy 0.0055 -0.0030 -0.0409 0.1643
|
||
9 N :fyyy 0.0055 0.0010 -0.0409 0.1643
|
||
10 N :fyzz -0.0548 0.0000 0.2238 -0.0060
|
||
11 N :fxxy -0.2430 0.0420 -0.0946 -0.5320
|
||
12 N :fyyy -0.2430 -0.0140 -0.0946 -0.5320
|
||
13 N :fyzz 0.3623 0.0000 -0.1748 -0.4455
|
||
14 N :g500 -0.0829 0.4109 -0.1386 0.1608
|
||
15 N :g500 -0.0829 -0.1370 -0.1386 0.1608
|
||
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1575 0.1571 -0.3487 -0.0709 0.0000 1.9833 1.5290
|
||
2 N :dxy -0.6988 -1.0157 2.4123 0.1165 -0.0000 -7.4784 -5.6261
|
||
3 N :dxy 0.6792 0.3197 -0.4921 0.0246 0.0000 0.5804 0.4137
|
||
4 N :fxyz -0.0033 -0.0557 -0.0300 -0.1430 -0.0000 -0.5188 0.6419
|
||
5 N :fxyz 0.0012 0.5840 0.2647 0.1312 0.0000 0.1840 -0.2908
|
||
6 N :g500 0.0664 0.0740 -0.1682 -0.0884 0.2025 0.7655 0.5486
|
||
7 N :g500 0.0664 0.0740 -0.1682 -0.0884 -0.2025 0.7655 0.5486
|
||
8 N :g500 0.0666 0.0825 -0.1510 0.3885 0.0000 0.7351 0.6535
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2414
|
||
2 N :dxy 13.7023
|
||
3 N :dxy -0.7159
|
||
4 N :fxyz -0.0234
|
||
5 N :fxyz 0.0420
|
||
6 N :g500 -1.5244
|
||
7 N :g500 -1.5244
|
||
8 N :g500 -1.5184
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0026 0.0366 -0.0976 0.0207 0.0000 -0.1564
|
||
2 N :s 0.0060 0.6636 -0.1318 -0.4073 -0.3422 -0.0000 -0.7874
|
||
3 N :s 0.0013 0.0084 -0.0007 1.0802 -0.8283 0.0000 0.6390
|
||
4 N :s -0.0040 0.0245 -1.4495 1.8645 0.4565 -0.0000 4.5866
|
||
5 N :s -0.0040 0.0079 -4.2589 -14.7340 13.2523 -0.0000 -0.3091
|
||
6 N :pz -0.0091 0.2803 0.0520 0.3827 0.6460 0.0000 -0.7467
|
||
7 N :pz 0.0058 -0.0009 -0.2040 0.1539 0.1621 -0.0000 0.8458
|
||
8 N :pz 0.0018 -0.0416 1.9035 -0.4686 -2.0501 0.0000 -6.7750
|
||
9 N :pz 0.0024 -0.0235 3.1226 4.0385 -4.9801 -0.0000 -1.4947
|
||
10 N :dxx -0.0006 0.0022 -0.0082 0.0329 -0.0227 -0.0808 0.0363
|
||
11 N :dyy -0.0006 0.0022 -0.0082 0.0329 -0.0227 0.0808 0.0363
|
||
12 N :dzz -0.0009 0.0016 -0.0283 0.0354 0.0155 0.0000 0.0952
|
||
13 N :dxx 0.0010 -0.0007 -0.0170 0.0679 -0.0441 0.3643 0.0827
|
||
14 N :dyy 0.0010 -0.0007 -0.0170 0.0679 -0.0441 -0.3643 0.0827
|
||
15 N :dzz 0.0031 -0.0075 0.0823 0.0848 -0.1322 0.0000 -0.1661
|
||
16 N :dxx 0.0005 0.0053 -0.0218 1.1204 -0.8439 -0.5135 0.7024
|
||
17 N :dyy 0.0005 0.0053 -0.0218 1.1204 -0.8439 0.5135 0.7024
|
||
18 N :dzz 0.0008 0.0034 -0.7848 1.0457 0.3420 -0.0000 2.8290
|
||
19 N :fxxz -0.0002 0.0003 -0.0019 0.0030 0.0012 -0.0024 0.0146
|
||
20 N :fyyz -0.0002 0.0003 -0.0019 0.0030 0.0012 0.0024 0.0146
|
||
22 N :fxxz 0.0001 0.0026 -0.0985 0.0475 0.1001 0.0089 0.3818
|
||
23 N :fyyz 0.0001 0.0026 -0.0985 0.0475 0.1001 -0.0089 0.3818
|
||
24 N :fzzz 0.0000 0.0023 -0.0047 0.0615 -0.0361 -0.0000 0.1334
|
||
25 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 -0.0326 0.0046
|
||
26 N :g500 -0.0002 0.0008 0.0014 0.0228 -0.0205 -0.0000 0.0092
|
||
27 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 -0.0347 0.0403
|
||
28 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 0.0326 0.0046
|
||
29 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 0.0347 0.0403
|
||
30 N :g500 -0.0003 0.0007 -0.0208 0.0109 0.0175 -0.0000 0.0647
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1866 -0.0891 0.0000 0.2870 -0.2854
|
||
2 N :s -1.2019 -0.3625 0.0000 0.6601 -0.6537
|
||
3 N :s 2.8829 -1.8069 0.0000 -5.3049 4.0492
|
||
4 N :s -3.6218 12.4642 -0.0000 5.3166 -8.7751
|
||
5 N :s -18.7815 8.3336 -0.0000 11.5548 -5.7269
|
||
6 N :pz 0.3075 0.7659 -0.0000 -0.1131 0.0103
|
||
7 N :pz -0.2743 3.4971 -0.0000 -2.8280 -2.8985
|
||
8 N :pz 4.0327 -22.2886 0.0000 10.0938 13.1344
|
||
9 N :pz 5.3219 -3.7782 0.0000 -2.4920 1.1467
|
||
10 N :dxx 0.0747 -0.0015 -0.1460 -0.1319 0.1131
|
||
11 N :dyy 0.0747 -0.0015 0.1460 -0.1319 0.1131
|
||
12 N :dzz 0.0209 0.1427 -0.0000 -0.1285 0.1146
|
||
13 N :dxx 0.1767 -0.0263 1.1172 -0.3362 0.3357
|
||
14 N :dyy 0.1767 -0.0263 -1.1172 -0.3362 0.3357
|
||
15 N :dzz 0.3478 -0.7465 0.0000 -0.4171 0.3265
|
||
16 N :dxx 2.2734 -0.4202 -0.4206 -2.4515 0.9704
|
||
17 N :dyy 2.2734 -0.4202 0.4206 -2.4515 0.9704
|
||
18 N :dzz 0.0855 3.9954 -0.0000 -2.3123 -0.3205
|
||
19 N :fxxz -0.0039 0.0664 -0.0104 -0.0694 -0.0810
|
||
20 N :fyyz -0.0039 0.0664 0.0104 -0.0694 -0.0810
|
||
21 N :fzzz -0.0070 0.0327 -0.0000 -0.0277 -0.0420
|
||
22 N :fxxz -0.1817 1.4788 0.1096 -0.8488 -0.9720
|
||
23 N :fyyz -0.1817 1.4788 -0.1096 -0.8488 -0.9720
|
||
24 N :fzzz 0.0330 0.7915 -0.0000 -1.2615 -1.2868
|
||
25 N :g500 0.0311 -0.0220 -0.0673 -0.0515 0.0364
|
||
26 N :g500 0.0622 -0.0439 -0.0000 -0.1030 0.0729
|
||
27 N :g500 0.0314 0.0418 -0.0778 -0.0809 0.0814
|
||
28 N :g500 0.0311 -0.0220 0.0673 -0.0515 0.0364
|
||
29 N :g500 0.0314 0.0418 0.0778 -0.0809 0.0814
|
||
30 N :g500 -0.0140 0.1462 -0.0000 -0.0491 0.0281
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
|
||
2 N :px 0.0932 -0.9077 0.8853 -3.0875 -0.0000 0.8216 -2.9610
|
||
3 N :px -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
|
||
4 N :px 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
|
||
5 N :dxz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
|
||
6 N :dxz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
|
||
7 N :dxz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
|
||
8 N :fxxx 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
|
||
9 N :fxyy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
|
||
10 N :fxzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
|
||
11 N :fxxx 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
|
||
12 N :fxyy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
|
||
13 N :fxzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
|
||
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
|
||
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
|
||
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1113 -0.0000 -1.7068
|
||
2 N :px -0.3632 -0.0000 0.4420
|
||
3 N :px 2.4598 0.0000 0.5939
|
||
4 N :px 0.3849 -0.0000 -0.1487
|
||
5 N :dxz -0.1277 -0.0000 0.8344
|
||
6 N :dxz -0.3273 0.0000 -2.7747
|
||
7 N :dxz -1.6109 -0.0000 1.5018
|
||
8 N :fxxx 0.0097 0.0166 0.0123
|
||
9 N :fxyy 0.0097 -0.0498 0.0123
|
||
10 N :fxzz -0.0652 0.0000 0.2080
|
||
11 N :fxxx -0.2481 0.0111 -0.0411
|
||
12 N :fxyy -0.2481 -0.0332 -0.0411
|
||
13 N :fxzz 0.9565 -0.0000 -0.8356
|
||
14 N :g500 -0.0745 -0.1533 0.1589
|
||
15 N :g500 -0.0745 0.4600 0.1589
|
||
16 N :g500 -0.0799 -0.0000 0.5870
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
|
||
2 N :py 0.0932 -0.9077 0.8853 -3.0875 0.0000 0.8216 -2.9610
|
||
3 N :py -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
|
||
4 N :py 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
|
||
5 N :dyz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
|
||
6 N :dyz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
|
||
7 N :dyz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
|
||
8 N :fxxy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
|
||
9 N :fyyy 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
|
||
10 N :fyzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
|
||
11 N :fxxy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
|
||
12 N :fyyy 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
|
||
13 N :fyzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
|
||
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
|
||
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
|
||
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1113 -0.0000 -1.7068
|
||
2 N :py -0.3632 -0.0000 0.4420
|
||
3 N :py 2.4598 0.0000 0.5939
|
||
4 N :py 0.3849 -0.0000 -0.1487
|
||
5 N :dyz -0.1277 0.0000 0.8344
|
||
6 N :dyz -0.3273 -0.0000 -2.7747
|
||
7 N :dyz -1.6109 -0.0000 1.5018
|
||
8 N :fxxy 0.0097 -0.0498 0.0123
|
||
9 N :fyyy 0.0097 0.0166 0.0123
|
||
10 N :fyzz -0.0652 0.0000 0.2080
|
||
11 N :fxxy -0.2481 -0.0332 -0.0411
|
||
12 N :fyyy -0.2481 0.0111 -0.0411
|
||
13 N :fyzz 0.9565 -0.0000 -0.8356
|
||
14 N :g500 -0.0745 0.4600 0.1589
|
||
15 N :g500 -0.0745 -0.1533 0.1589
|
||
16 N :g500 -0.0799 0.0000 0.5870
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1615 -0.2920 0.0269 0.0000 -1.1164 0.3374 -1.1335
|
||
2 N :dxy -0.7286 2.2345 -0.2967 -0.0000 3.7981 -1.2026 2.2313
|
||
3 N :dxy 1.0270 -0.8412 -0.3572 0.0000 -0.5405 0.3606 -0.2583
|
||
4 N :fxyz 0.0048 -0.0208 -0.0904 -0.0000 0.1510 0.8522 0.0530
|
||
5 N :fxyz -0.0179 0.2193 1.0919 0.0000 0.2667 -0.6751 -0.3371
|
||
6 N :g500 0.0651 -0.1346 0.0125 0.2058 -0.3021 0.1011 -0.2117
|
||
7 N :g500 0.0651 -0.1346 0.0125 -0.2058 -0.3021 0.1011 -0.2117
|
||
8 N :g500 0.0695 -0.1556 0.0170 0.0000 -0.8581 0.2451 0.1740
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.3442
|
||
2 N :dxy 17.7692
|
||
3 N :dxy -1.2133
|
||
4 N :fxyz 0.0233
|
||
5 N :fxyz -0.1805
|
||
6 N :g500 -1.9296
|
||
7 N :g500 -1.9296
|
||
8 N :g500 -1.7849
|
||
|
||
Total CPU time used in SIRIUS : 0.51 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:23 2020
|
||
Host name : nazare021.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.4268561875540797
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4260508223773058
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4392698317174819
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4422618215599812
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4421585683533493
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4421578380796376
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4421637174820319
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4421643866863150
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4421644303378542
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4421643028072566
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4421643074784072
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.442164307478
|
||
Final 2-norm of the CC vector function: 6.63939207D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
|
||
Total MP2 energy: -109.4268561876
|
||
|
||
Total CC2 energy: -109.4421643075
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5595001364 15.2247731760
|
||
2 0.6665837606 18.1386668169
|
||
3 0.6679412479 18.1756059275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.882664171120609
|
||
@@ 1 2 -108.775580546911186
|
||
@@ 1 3 -108.774223059532460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6420 %
|
||
|
||
Double Excitation Contribution : 6.3580 %
|
||
|
||
||T1||/||T2|| : 3.8377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.953699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.111966 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.111966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.193538
|
||
|
||
Printed all double excitations greater than 0.050430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3109 %
|
||
|
||
Double Excitation Contribution : 3.6891 %
|
||
|
||
||T1||/||T2|| : 5.1095
|
||
|
||
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 | 82 | | -0.690123 |
|
||
| 3 3 | 1 1 | 97 | | 0.690123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.039942 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.039942 |
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.040958 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062995 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.040958 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.062995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
Printed all double excitations greater than 0.038414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9384 %
|
||
|
||
Double Excitation Contribution : 5.0616 %
|
||
|
||
||T1||/||T2|| : 4.3309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.751986 |
|
||
| 2 2 | 1 1 | 82 | | 0.422315 |
|
||
| 3 3 | 1 1 | 97 | | 0.422315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.082194 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.082194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194873
|
||
|
||
Printed all double excitations greater than 0.044996
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5302409243 14.4285895163
|
||
2 0.6456081377 17.5678910827
|
||
3 0.6610352346 17.9876837449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.911923383131025
|
||
@@ 1 2 -108.796556169826616
|
||
@@ 1 3 -108.781129072883090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7529 % / 1.3424 %
|
||
|
||
||T1||/||T2|| : 6.8357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.968191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.040698 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.040698 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.053687 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.053687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5416 % / 0.6143 %
|
||
|
||
||T1||/||T2|| : 9.2472
|
||
|
||
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 | 82 | | 0.654183 |
|
||
| 3 3 | 1 1 | 97 | | 0.654183 |
|
||
| 5 5 | 1 2 | 140 | | 0.248623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026225 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.027514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 0.9046 %
|
||
|
||
||T1||/||T2|| : 9.2697
|
||
|
||
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 | 82 | | 0.698584 |
|
||
| 3 3 | 1 1 | 97 | | -0.698584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.032369 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.033880 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.025995 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.025995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4802044951 13.0670290154
|
||
2 0.5928426082 16.1320679870
|
||
3 0.6298075555 17.1379353713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.961959812383725
|
||
@@ 2 2 -108.849321699305207
|
||
@@ 2 3 -108.812356751968991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1328 %
|
||
|
||
Double Excitation Contribution : 10.8672 %
|
||
|
||
||T1||/||T2|| : 2.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.923863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.084546 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185740 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.149871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.188820
|
||
|
||
Printed all double excitations greater than 0.065931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5481 %
|
||
|
||
Double Excitation Contribution : 3.4519 %
|
||
|
||
||T1||/||T2|| : 5.2886
|
||
|
||
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 | 46 | | 0.970194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069938 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050552 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.041519 |
|
||
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.037265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9733 %
|
||
|
||
Double Excitation Contribution : 6.0267 %
|
||
|
||
||T1||/||T2|| : 3.9488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.952544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.052707 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104159 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.193880
|
||
|
||
Printed all double excitations greater than 0.049099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3958208592 10.7708334792
|
||
2 0.5736167761 15.6089064844
|
||
3 0.6258518482 17.0302951004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.046343448233259
|
||
@@ 2 2 -108.868547531355389
|
||
@@ 2 3 -108.816312459260800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5798 % / 1.6781 %
|
||
|
||
||T1||/||T2|| : 6.5794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.967134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050293 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.049881 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.066501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
|
||
Printed all double excitations greater than 0.030053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3481 % / 0.7329 %
|
||
|
||
||T1||/||T2|| : 9.5661
|
||
|
||
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 | 46 | | 0.946881 |
|
||
| 2 1 | 1 3 | 31 | | 0.240764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024011 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.020890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6955 % / 1.5491 %
|
||
|
||
||T1||/||T2|| : 6.5993
|
||
|
||
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 | 46 | | 0.240071 |
|
||
| 2 1 | 1 3 | 31 | | -0.950009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.036719 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.039343 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.050589 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.051451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197743
|
||
|
||
|
||
Printed all double excitations greater than 0.029964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4802044951 13.0670290154
|
||
2 0.5928426082 16.1320679870
|
||
3 0.6298075555 17.1379353713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.961959812383725
|
||
@@ 3 2 -108.849321699305193
|
||
@@ 3 3 -108.812356751969176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1328 %
|
||
|
||
Double Excitation Contribution : 10.8672 %
|
||
|
||
||T1||/||T2|| : 2.8639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.923863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149871 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.185740 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.084546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.188820
|
||
|
||
Printed all double excitations greater than 0.065931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5481 %
|
||
|
||
Double Excitation Contribution : 3.4519 %
|
||
|
||
||T1||/||T2|| : 5.2886
|
||
|
||
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 | 54 | | 0.970194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050552 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069938 |
|
||
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.037265 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.041519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9733 %
|
||
|
||
Double Excitation Contribution : 6.0267 %
|
||
|
||
||T1||/||T2|| : 3.9488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.952544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.052707 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103151 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.193880
|
||
|
||
Printed all double excitations greater than 0.049099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3958208592 10.7708334792
|
||
2 0.5736167761 15.6089064844
|
||
3 0.6258518482 17.0302951004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.046343448233259
|
||
@@ 3 2 -108.868547531355389
|
||
@@ 3 3 -108.816312459260971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5798 % / 1.6781 %
|
||
|
||
||T1||/||T2|| : 6.5794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.967134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066501 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.050293 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.049881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.197729
|
||
|
||
|
||
Printed all double excitations greater than 0.030053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3481 % / 0.7329 %
|
||
|
||
||T1||/||T2|| : 9.5661
|
||
|
||
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 | 54 | | 0.946881 |
|
||
| 3 1 | 1 3 | 31 | | 0.240764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024011 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.020890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6955 % / 1.5491 %
|
||
|
||
||T1||/||T2|| : 6.5993
|
||
|
||
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 | 54 | | 0.240071 |
|
||
| 3 1 | 1 3 | 31 | | -0.950009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.036719 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.039343 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051451 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.050589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197743
|
||
|
||
|
||
Printed all double excitations greater than 0.029964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6665836756 18.1386645050
|
||
2 0.6721868078 18.2911334891
|
||
3 0.9616648885 26.1682327613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.775580631873993
|
||
@@ 4 2 -108.769977499634734
|
||
@@ 4 3 -108.480499419011167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6047 %
|
||
|
||
Double Excitation Contribution : 4.3953 %
|
||
|
||
||T1||/||T2|| : 4.6639
|
||
|
||
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 | 40 | | 0.687587 |
|
||
| 3 2 | 1 1 | 25 | | 0.687589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.044370 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046192 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.044371 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.046192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195555
|
||
|
||
Printed all double excitations greater than 0.041930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9681 %
|
||
|
||
Double Excitation Contribution : 4.0319 %
|
||
|
||
||T1||/||T2|| : 4.8788
|
||
|
||
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 | 40 | | 0.688959 |
|
||
| 3 2 | 1 1 | 25 | | -0.688952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.042087 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.042085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9560 %
|
||
|
||
Double Excitation Contribution : 6.0440 %
|
||
|
||
||T1||/||T2|| : 3.9428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.967897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.068293 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.053004 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.053004 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.100354 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.100354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.193862
|
||
|
||
Printed all double excitations greater than 0.049169
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6610364651 17.9877172285
|
||
2 0.6723818661 18.2964412937
|
||
3 0.9588516672 26.0916811157
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.781127842382773
|
||
@@ 4 2 -108.769782441399684
|
||
@@ 4 3 -108.483312640308739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2458 % / 0.9045 %
|
||
|
||
||T1||/||T2|| : 9.2701
|
||
|
||
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 | 40 | | 0.698568 |
|
||
| 3 2 | 1 1 | 25 | | 0.698600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004461 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004460 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006095 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004917 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006791 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004435 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011300 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007489 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004916 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006790 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006094 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004859 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008620 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009741 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008620 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004859 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.005769 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010984 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004434 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011299 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007489 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.005769 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010985 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.006908 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010370 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009364 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010052 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006453 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007563 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007617 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010842 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.006963 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016461 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007466 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005369 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005025 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004814 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006236 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015911 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009867 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.007907 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015911 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007906 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007618 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010842 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.006963 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005369 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005024 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.004814 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006235 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016461 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007465 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.006908 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010369 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009364 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010052 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006452 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007562 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009865 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006866 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008549 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004350 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006867 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008549 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004350 |
|
||
| 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | 0.004628 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.018707 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.012109 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007744 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.017606 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005938 |
|
||
| 7 5 2 1 | 10 2 1 3 | 34 58 | (-) 41368 | -0.005084 |
|
||
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.005981 |
|
||
| 7 5 2 1 | 11 2 1 3 | 35 58 | (-) 41369 | -0.004847 |
|
||
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004690 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021138 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005252 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005221 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.005145 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.015175 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.005494 |
|
||
| 4 5 5 1 | 4 4 1 3 | 60 60 | (+) 41538 | 0.004990 |
|
||
| 4 5 5 1 | 4 4 1 3 | 60 60 | (-) 41538 | -0.004652 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006839 |
|
||
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.007021 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006224 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004706 |
|
||
| 8 6 1 2 | 2 12 3 1 | 18 96 | (-) 44088 | -0.005084 |
|
||
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | 0.005981 |
|
||
| 8 6 1 2 | 3 12 3 1 | 19 96 | (-) 44089 | -0.004847 |
|
||
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.004690 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.017604 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005221 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.018702 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.007744 |
|
||
| 6 6 3 2 | 4 14 1 1 | 44 98 | (+) 44258 | 0.004990 |
|
||
| 6 6 3 2 | 4 14 1 1 | 44 98 | (-) 44258 | -0.004652 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.006839 |
|
||
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.007020 |
|
||
| 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | 0.004627 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.015174 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.005494 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012106 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021134 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005252 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006223 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.005145 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005937 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.004290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2564 % / 1.0474 %
|
||
|
||
||T1||/||T2|| : 8.7007
|
||
|
||
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 | 40 | | 0.698728 |
|
||
| 3 2 | 1 1 | 25 | | -0.698702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.023613 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 1.3315 %
|
||
|
||
||T1||/||T2|| : 7.0852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.987197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.038858 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.038858 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.050418 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.050418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
|
||
Printed all double excitations greater than 0.027951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3134305047 8.5288778861
|
||
2 0.4784521455 13.0193451564
|
||
3 0.5680998764 15.4587840064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.128733802791871
|
||
@@ 5 2 -108.963712162010609
|
||
@@ 5 3 -108.874064431077002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4576 %
|
||
|
||
Double Excitation Contribution : 2.5424 %
|
||
|
||
||T1||/||T2|| : 6.1913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.687734 |
|
||
| 7 3 | 1 1 | 101 | | -0.687734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034741 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.034741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.197441
|
||
|
||
Printed all double excitations greater than 0.031890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9080 %
|
||
|
||
Double Excitation Contribution : 3.0920 %
|
||
|
||
||T1||/||T2|| : 5.5983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.218629 |
|
||
| 5 1 | 3 3 | 59 | | -0.261919 |
|
||
| 6 2 | 1 1 | 85 | | 0.624090 |
|
||
| 7 3 | 1 1 | 101 | | 0.624090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.035600 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.035600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
Printed all double excitations greater than 0.035168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8149 %
|
||
|
||
Double Excitation Contribution : 6.1851 %
|
||
|
||
||T1||/||T2|| : 3.8946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.943665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055203 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051023 |
|
||
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.054797 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105054 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193716
|
||
|
||
Printed all double excitations greater than 0.049740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2097567425 5.7077713096
|
||
2 0.2515591346 6.8452722644
|
||
3 0.5437648049 14.7965930252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.232407565020665
|
||
@@ 5 2 -109.190605172832946
|
||
@@ 5 3 -108.898399502606622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 0.3753 %
|
||
|
||
||T1||/||T2|| : 13.3137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.685038 |
|
||
| 7 3 | 1 1 | 101 | | 0.685038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003425 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003388 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003139 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003582 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003107 |
|
||
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003457 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004407 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003565 |
|
||
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003018 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003342 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003139 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003582 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003107 |
|
||
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003457 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004407 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003565 |
|
||
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003018 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003342 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003425 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003388 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005153 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007513 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009849 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005324 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006870 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003476 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011827 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003761 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003476 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003761 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003792 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003186 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006060 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009849 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010195 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005324 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006336 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006870 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005324 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011827 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005153 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007513 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007130 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005710 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003369 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003285 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003285 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003734 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008183 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003201 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004701 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008183 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003201 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004701 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004460 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003040 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003895 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004127 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004460 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003040 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005489 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004394 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005287 |
|
||
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | 0.003182 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003470 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003073 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003685 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003355 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006832 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008118 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006007 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006562 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003251 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003930 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003733 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008118 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006007 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003135 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003734 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008183 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003201 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004701 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008183 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003201 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004701 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003895 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004127 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004460 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003040 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004460 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003040 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008118 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006007 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004394 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005287 |
|
||
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003182 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003470 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006562 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003251 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003930 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003733 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005489 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003073 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003685 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003355 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006832 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008118 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006007 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003135 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006060 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010195 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006336 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005324 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007130 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005710 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003792 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003369 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.002996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.4520 %
|
||
|
||
||T1||/||T2|| : 12.9114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.688802 |
|
||
| 7 3 | 1 1 | 101 | | 0.688802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003319 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003782 |
|
||
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003350 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004680 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003529 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003369 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003782 |
|
||
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003350 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004680 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003529 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003369 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003319 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003378 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005367 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007629 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006565 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012096 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006987 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006197 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003263 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008492 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006619 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003361 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004426 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003944 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003425 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003921 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012157 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003557 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003263 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003361 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003557 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004426 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003425 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003921 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009159 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006565 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006612 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012096 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007083 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006987 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006197 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012157 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005367 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007629 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008492 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006619 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003944 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003782 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008130 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003289 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004690 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003493 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004057 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004128 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004118 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006193 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004598 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005492 |
|
||
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003189 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003510 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003329 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004093 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003635 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003629 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007460 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003155 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007811 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005883 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003222 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003782 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003493 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008130 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003289 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004690 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004057 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004128 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004118 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003222 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004598 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003329 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005492 |
|
||
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003189 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003510 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003635 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003155 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006193 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004093 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003629 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007460 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007811 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005883 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003114 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004425 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003954 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004060 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004150 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004046 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003170 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004425 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003954 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009159 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006612 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007083 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004060 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004150 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004046 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.003089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7257 % / 1.3420 %
|
||
|
||
||T1||/||T2|| : 6.8821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.949340 |
|
||
| 5 1 | 3 3 | 59 | | 0.235047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.052132 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.052132 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.039130 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.039130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028759
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2770535070 7.5390094261
|
||
2 0.6175219718 16.8036276328
|
||
3 0.7406492603 20.1540915877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.165110800463736
|
||
@@ 6 2 -108.824642335676899
|
||
@@ 6 3 -108.701515047146131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5893 %
|
||
|
||
Double Excitation Contribution : 5.4107 %
|
||
|
||
||T1||/||T2|| : 4.1811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.956038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 |
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098497 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.120336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194514
|
||
|
||
Printed all double excitations greater than 0.046522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4246 %
|
||
|
||
Double Excitation Contribution : 3.5754 %
|
||
|
||
||T1||/||T2|| : 5.1932
|
||
|
||
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 | 49 | | 0.954310 |
|
||
| 5 2 | 3 1 | 51 | | 0.208579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039394 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044786 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.038660 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051496 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046478 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.049647 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2715 %
|
||
|
||
Double Excitation Contribution : 7.7285 %
|
||
|
||
||T1||/||T2|| : 3.4553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 3 | 34 | | -0.928021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.072614 |
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.108133 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.082501 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.107129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.192116
|
||
|
||
Printed all double excitations greater than 0.055600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2372619279 6.4562254775
|
||
2 0.5951515612 16.1948977956
|
||
3 0.7316060178 19.9080124408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.204902379613301
|
||
@@ 6 2 -108.847012746255089
|
||
@@ 6 3 -108.710558289672946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4343 % / 0.9857 %
|
||
|
||
||T1||/||T2|| : 8.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.974005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048115 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.036921 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.036786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2858 % / 0.7191 %
|
||
|
||
||T1||/||T2|| : 9.9253
|
||
|
||
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 | 49 | | 0.921324 |
|
||
| 5 2 | 3 1 | 51 | | 0.321030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024354 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.020851 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.020190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6963 % / 1.4085 %
|
||
|
||
||T1||/||T2|| : 6.8199
|
||
|
||
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 | 50 | | -0.373316 |
|
||
| 5 2 | 3 1 | 51 | | -0.259285 |
|
||
| 6 1 | 2 3 | 34 | | -0.832303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | -0.043511 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | -0.040506 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | -0.044997 |
|
||
| 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | 0.033834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2770535070 7.5390094261
|
||
2 0.6175219718 16.8036276328
|
||
3 0.7406492603 20.1540915877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.165110800463751
|
||
@@ 7 2 -108.824642335676884
|
||
@@ 7 3 -108.701515047146117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5893 %
|
||
|
||
Double Excitation Contribution : 5.4107 %
|
||
|
||
||T1||/||T2|| : 4.1811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.956038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 |
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.120336 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194514
|
||
|
||
Printed all double excitations greater than 0.046522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4246 %
|
||
|
||
Double Excitation Contribution : 3.5754 %
|
||
|
||
||T1||/||T2|| : 5.1932
|
||
|
||
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 | 57 | | 0.954310 |
|
||
| 5 3 | 3 1 | 59 | | 0.208579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044786 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.038660 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039394 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.049647 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042858 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046478 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2715 %
|
||
|
||
Double Excitation Contribution : 7.7285 %
|
||
|
||
||T1||/||T2|| : 3.4553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 3 | 34 | | -0.928021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.082501 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.107129 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.072614 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.108133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.192116
|
||
|
||
Printed all double excitations greater than 0.055600
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2372619279 6.4562254775
|
||
2 0.5951515612 16.1948977956
|
||
3 0.7316060178 19.9080124408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.204902379613301
|
||
@@ 7 2 -108.847012746255089
|
||
@@ 7 3 -108.710558289672932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4343 % / 0.9857 %
|
||
|
||
||T1||/||T2|| : 8.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.974005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.036921 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.036786 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2858 % / 0.7191 %
|
||
|
||
||T1||/||T2|| : 9.9253
|
||
|
||
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 | 57 | | 0.921324 |
|
||
| 5 3 | 3 1 | 59 | | 0.321030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.020190 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.020851 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6963 % / 1.4085 %
|
||
|
||
||T1||/||T2|| : 6.8199
|
||
|
||
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 | 58 | | -0.373316 |
|
||
| 5 3 | 3 1 | 59 | | -0.259285 |
|
||
| 7 1 | 2 3 | 34 | | -0.832303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | -0.040506 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | -0.044997 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | -0.033834 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | -0.043511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.197884
|
||
|
||
|
||
Printed all double excitations greater than 0.029016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2897095178 7.8833969993
|
||
2 0.3134305272 8.5288784975
|
||
3 0.7923387233 21.5606334242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.152454789636948
|
||
@@ 8 2 -109.128733780324183
|
||
@@ 8 3 -108.649825584174749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8560 %
|
||
|
||
Double Excitation Contribution : 2.1440 %
|
||
|
||
||T1||/||T2|| : 6.7559
|
||
|
||
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 | 41 | | -0.686857 |
|
||
| 7 2 | 1 1 | 25 | | 0.686858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006627 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006715 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006627 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006715 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.006140 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007746 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.006137 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.006140 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007746 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.006137 |
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | 0.006566 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.009607 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006987 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | -0.006566 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.009606 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006987 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009826 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008147 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008972 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006459 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008185 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008029 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006726 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006726 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020339 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.017351 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014735 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008206 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009030 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016371 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021799 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015156 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008206 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009865 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008248 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006382 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008031 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016371 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021799 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015156 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008206 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009865 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020340 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.017351 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014735 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008206 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009030 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008246 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006381 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008971 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006459 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008185 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009827 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008147 |
|
||
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.005877 |
|
||
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.005878 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007756 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017309 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.006706 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009691 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017309 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.006706 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.009691 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008490 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008560 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009256 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006132 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009257 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006132 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006841 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006841 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007255 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007255 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016960 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016959 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012190 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012190 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006425 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007756 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017309 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.006706 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.009692 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017309 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.006706 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009692 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009256 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006132 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008488 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008560 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009256 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006132 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016960 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006842 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007255 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006842 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007255 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012190 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016960 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012190 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006426 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008030 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006153 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008206 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009929 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006856 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010784 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006818 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006718 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008247 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006381 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007483 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006230 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006301 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010601 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008206 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007151 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008030 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006301 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010601 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008206 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006719 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008247 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006153 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008206 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006381 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007482 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006228 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010782 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006819 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007150 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009926 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.197844
|
||
|
||
Printed all double excitations greater than 0.005857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4576 %
|
||
|
||
Double Excitation Contribution : 2.5424 %
|
||
|
||
||T1||/||T2|| : 6.1914
|
||
|
||
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 | 41 | | 0.687734 |
|
||
| 7 2 | 1 1 | 25 | | 0.687734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.034741 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.034741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.197441
|
||
|
||
Printed all double excitations greater than 0.031890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4612 %
|
||
|
||
Double Excitation Contribution : 4.5388 %
|
||
|
||
||T1||/||T2|| : 4.5861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.678164 |
|
||
| 7 2 | 2 1 | 26 | | 0.678249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.046883 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.055030 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.055036 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.046876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195408
|
||
|
||
Printed all double excitations greater than 0.042609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2515581309 6.8452449513
|
||
2 0.2881345085 7.8405388162
|
||
3 0.7867536570 21.4086560395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.190606176570228
|
||
@@ 8 2 -109.154029798933948
|
||
@@ 8 3 -108.655410650469193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.4520 %
|
||
|
||
||T1||/||T2|| : 12.9113
|
||
|
||
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 | 41 | | 0.688809 |
|
||
| 7 2 | 1 1 | 25 | | 0.688796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003319 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003378 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003319 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003378 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003782 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003782 |
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003350 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004681 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | -0.003530 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003350 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004681 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | -0.003530 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003596 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003316 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004766 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004149 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003369 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003369 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008482 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008035 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006772 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003924 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010234 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009428 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007844 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004822 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009156 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010231 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006612 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009427 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007084 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007844 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004821 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008484 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008035 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006773 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003924 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004766 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004149 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003596 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003316 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003782 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008130 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003289 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004690 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003493 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004057 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004128 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004117 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006193 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004598 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005492 |
|
||
| 6 4 1 2 | 15 5 3 1 | 47 50 | (+) 17533 | 0.003190 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003329 |
|
||
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003510 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003636 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003222 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004092 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003628 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007460 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004150 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003155 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007810 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005884 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003115 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003782 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003493 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008130 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003289 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004690 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004118 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004056 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004128 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007810 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004598 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003329 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005493 |
|
||
| 7 1 1 2 | 15 13 2 1 | 31 58 | (+) 31197 | 0.003190 |
|
||
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003510 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003636 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003155 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003222 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005884 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006193 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004093 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003629 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007461 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004150 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003115 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004425 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003954 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004061 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003506 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005114 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003291 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003262 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004047 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003170 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003556 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004631 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003753 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003361 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004425 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003954 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004629 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003753 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003263 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004047 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009157 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006612 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007084 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004061 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003170 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003557 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005114 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003291 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003361 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.003089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1766 % / 0.6078 %
|
||
|
||
||T1||/||T2|| : 11.2467
|
||
|
||
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 | 41 | | -0.691488 |
|
||
| 7 2 | 1 1 | 25 | | 0.691505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003897 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003897 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004833 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004833 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.006150 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004944 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004668 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.004040 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006478 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009513 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006571 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004059 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012013 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010180 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008493 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005461 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004382 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004148 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004668 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.004040 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009410 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012012 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007870 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010179 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007625 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.008494 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005461 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006479 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009514 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006570 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004059 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004382 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004149 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006149 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004945 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003903 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003684 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003684 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014943 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008541 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.017310 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004948 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004514 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004307 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006344 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004719 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005589 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005914 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004297 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003620 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007650 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004382 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005914 |
|
||
| 6 1 1 3 | 8 24 1 1 | 8 77 | (-) 20572 | -0.003559 |
|
||
| 5 1 2 3 | 18 2 1 1 | 66 55 | (-) 18122 | 0.003559 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003903 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003685 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003685 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014943 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.017311 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004948 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004514 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004307 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004719 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005589 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005914 |
|
||
| 7 1 1 2 | 10 18 3 1 | 42 63 | (-) 31778 | -0.003559 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005914 |
|
||
| 3 1 5 2 | 7 4 1 1 | 91 49 | (-) 30231 | 0.003559 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006345 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004297 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003620 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007650 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004382 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004668 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004040 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004546 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003785 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006620 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004268 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004149 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003761 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004927 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003880 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003592 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004668 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004040 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004927 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003880 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004149 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.009411 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007871 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004546 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007625 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003759 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006617 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004268 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003591 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.003543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 1.0106 %
|
||
|
||
||T1||/||T2|| : 8.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.684368 |
|
||
| 7 2 | 2 1 | 26 | | 0.684330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.023738 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022991
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4421643074784072
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3737336885504448
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3963557123317116
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3998012400779913
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4016351280279764
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4019659720105722
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4020328062538283
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4020497248266963
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4020526349567177
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4020525333155263
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4020527232010096
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4020527110558731
|
||
Iter. 12: Coupled cluster CCSD energy : -109.4020527498637421
|
||
Iter. 13: Coupled cluster CCSD energy : -109.4020527403194052
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.402052740319
|
||
Final 2-norm of the CC vector function: 8.88368241D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
|
||
Total RSTAR energy: -109.4421643075
|
||
|
||
Total CCSD energy: -109.4020527403
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.5419834654 14.7481203135
|
||
2 0.5716895362 15.5564636190
|
||
3 0.6279876991 17.0884145607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.860069274879962
|
||
@@ 1 2 -108.830363204096358
|
||
@@ 1 3 -108.774065041169862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8019 %
|
||
|
||
Double Excitation Contribution : 93.1981 %
|
||
|
||
||T1||/||T2|| : 0.2702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.158169 |
|
||
| 2 2 | 1 1 | 82 | | -0.130748 |
|
||
| 3 3 | 1 1 | 97 | | -0.130748 |
|
||
| 5 5 | 1 2 | 140 | | 0.053877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358998 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.358998 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9160
|
||
|
||
Printed all single excitations greater than 0.052161
|
||
|
||
Printed all double excitations greater than 0.193078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9572 %
|
||
|
||
Double Excitation Contribution : 9.0428 %
|
||
|
||
||T1||/||T2|| : 3.1715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.938328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090059 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090059 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.137966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.190743
|
||
|
||
Printed all double excitations greater than 0.060142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3194 %
|
||
|
||
Double Excitation Contribution : 16.6806 %
|
||
|
||
||T1||/||T2|| : 2.2349
|
||
|
||
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 | 82 | | -0.638928 |
|
||
| 3 3 | 1 1 | 97 | | 0.638928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.217402 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.125607 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.217402 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.125607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.182559
|
||
|
||
Printed all double excitations greater than 0.081684
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5399516651 14.6928322148
|
||
2 0.5426191520 14.7654182260
|
||
3 0.6266254117 17.0513448346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.862101075185663
|
||
@@ 1 2 -108.859433588272125
|
||
@@ 1 3 -108.775427328577564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3644 % / 1.2528 %
|
||
|
||
||T1||/||T2|| : 7.7998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.961318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044902 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 97.6909 %
|
||
|
||
||T1||/||T2|| : 0.1505
|
||
|
||
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 | 82 | | -0.101350 |
|
||
| 3 3 | 1 1 | 97 | | 0.101350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.941618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.029765
|
||
|
||
|
||
Printed all double excitations greater than 0.197773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8756 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 7.7489
|
||
|
||
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 | 82 | | 0.674201 |
|
||
| 3 3 | 1 1 | 97 | | 0.674201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026775 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025598
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4607755766 12.5383412500
|
||
2 0.5753448047 15.6559285345
|
||
3 0.6355831339 17.2950968528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.941277163696967
|
||
@@ 2 2 -108.826707935598847
|
||
@@ 2 3 -108.766469606461186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6458 %
|
||
|
||
Double Excitation Contribution : 23.3542 %
|
||
|
||
||T1||/||T2|| : 1.8116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.855896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.097699 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.344172 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157702 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.181405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.175095
|
||
|
||
Printed all double excitations greater than 0.096652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7170 %
|
||
|
||
Double Excitation Contribution : 4.2830 %
|
||
|
||
||T1||/||T2|| : 4.7274
|
||
|
||
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 | 46 | | 0.968512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.063785 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044379 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.045509 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195670
|
||
|
||
Printed all double excitations greater than 0.041391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3575 %
|
||
|
||
Double Excitation Contribution : 12.6425 %
|
||
|
||
||T1||/||T2|| : 2.6287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.905644 |
|
||
| 6 5 | 1 2 | 97 | | 0.188108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.195081 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.077580 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.072780 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.077062 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.151110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186931
|
||
|
||
Printed all double excitations greater than 0.071112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3883107080 10.5664718683
|
||
2 0.5564242981 15.1410753589
|
||
3 0.5782357726 15.7345957727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.013742032318419
|
||
@@ 2 2 -108.845628442235906
|
||
@@ 2 3 -108.823816967701319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2136 % / 2.4734 %
|
||
|
||
||T1||/||T2|| : 6.0180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.962553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045921 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.090217 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.033544 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.197295
|
||
|
||
|
||
Printed all double excitations greater than 0.032784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 0.9758 %
|
||
|
||
||T1||/||T2|| : 8.9708
|
||
|
||
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 | 46 | | 0.968386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022343 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.7417 %
|
||
|
||
Double Excitation Contribution (+/-): 10.3406 % / 59.9177 %
|
||
|
||
||T1||/||T2|| : 0.6506
|
||
|
||
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 | 46 | | 0.115857 |
|
||
| 2 1 | 1 3 | 31 | | 0.511413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.505233 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.302791 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.523950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.109072
|
||
|
||
|
||
Printed all double excitations greater than 0.167640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4607755766 12.5383412500
|
||
2 0.5753448047 15.6559285345
|
||
3 0.6355831339 17.2950968528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.941277163696952
|
||
@@ 3 2 -108.826707935598876
|
||
@@ 3 3 -108.766469606460873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6458 %
|
||
|
||
Double Excitation Contribution : 23.3542 %
|
||
|
||
||T1||/||T2|| : 1.8116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.855896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157702 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.344172 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.097699 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.181405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.175095
|
||
|
||
Printed all double excitations greater than 0.096652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7170 %
|
||
|
||
Double Excitation Contribution : 4.2830 %
|
||
|
||
||T1||/||T2|| : 4.7274
|
||
|
||
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 | 54 | | 0.968512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044379 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.063785 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.045509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195670
|
||
|
||
Printed all double excitations greater than 0.041391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3575 %
|
||
|
||
Double Excitation Contribution : 12.6425 %
|
||
|
||
||T1||/||T2|| : 2.6287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.905644 |
|
||
| 7 5 | 1 2 | 97 | | 0.188108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.077580 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.195081 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.077062 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.072780 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.151110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.186931
|
||
|
||
Printed all double excitations greater than 0.071112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3883107080 10.5664718683
|
||
2 0.5564242981 15.1410753589
|
||
3 0.5782357726 15.7345957727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.013742032318405
|
||
@@ 3 2 -108.845628442235935
|
||
@@ 3 3 -108.823816967701291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2136 % / 2.4734 %
|
||
|
||
||T1||/||T2|| : 6.0180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.962553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.090217 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.033544 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045921 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.197295
|
||
|
||
|
||
Printed all double excitations greater than 0.032784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 0.9758 %
|
||
|
||
||T1||/||T2|| : 8.9708
|
||
|
||
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 | 54 | | 0.968386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022343 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.7417 %
|
||
|
||
Double Excitation Contribution (+/-): 10.3406 % / 59.9177 %
|
||
|
||
||T1||/||T2|| : 0.6506
|
||
|
||
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 | 54 | | 0.115857 |
|
||
| 3 1 | 1 3 | 31 | | 0.511413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.505233 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.302791 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.523950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
|
||
Printed all single excitations greater than 0.109072
|
||
|
||
|
||
Printed all double excitations greater than 0.167640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.6056124442 16.4795529014
|
||
2 0.6279881711 17.0884274032
|
||
3 0.6435463354 17.5117865886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.796440296121958
|
||
@@ 4 2 -108.774064569217558
|
||
@@ 4 3 -108.758506404953550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0345 %
|
||
|
||
Double Excitation Contribution : 99.9655 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.012541 |
|
||
| 2 3 | 11 1 | 50 | | 0.003719 |
|
||
| 3 2 | 4 1 | 28 | | -0.012542 |
|
||
| 3 2 | 11 1 | 35 | | -0.003719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479938 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479937 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479938 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.003717
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.5520 %
|
||
|
||
Double Excitation Contribution : 24.4480 %
|
||
|
||
||T1||/||T2|| : 1.7579
|
||
|
||
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 | 40 | | 0.608418 |
|
||
| 3 2 | 1 1 | 25 | | 0.608418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.242543 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.171501 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.242543 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.171501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.173841
|
||
|
||
Printed all double excitations greater than 0.098890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9331 %
|
||
|
||
Double Excitation Contribution : 13.0669 %
|
||
|
||
||T1||/||T2|| : 2.5793
|
||
|
||
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 | 40 | | 0.654462 |
|
||
| 3 2 | 1 1 | 25 | | -0.654462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.141543 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.141543 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.141543 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.141543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.186476
|
||
|
||
Printed all double excitations greater than 0.072296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.5426190195 14.7654146192
|
||
2 0.5987781950 16.2935835205
|
||
3 0.6365764325 17.3221258849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.859433720820761
|
||
@@ 4 2 -108.803274545326985
|
||
@@ 4 3 -108.765476307778528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0942 % / 97.6910 %
|
||
|
||
||T1||/||T2|| : 0.1505
|
||
|
||
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 | 40 | | -0.101349 |
|
||
| 3 2 | 1 1 | 25 | | -0.101349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483240 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458379 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483240 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.029764
|
||
|
||
|
||
Printed all double excitations greater than 0.197773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 78.0873 %
|
||
|
||
||T1||/||T2|| : 0.5258
|
||
|
||
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 | 40 | | 0.323527 |
|
||
| 3 2 | 1 1 | 25 | | -0.323527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.462843 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.377047 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.462843 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.377047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.093075
|
||
|
||
|
||
Printed all double excitations greater than 0.177023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 2.5858 %
|
||
|
||
||T1||/||T2|| : 5.8556
|
||
|
||
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 | 40 | | 0.691823 |
|
||
| 3 2 | 1 1 | 25 | | 0.691823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.035585 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.078285 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.035585 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.078285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.197146
|
||
|
||
|
||
Printed all double excitations greater than 0.033668
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.2840606048 7.7296822569
|
||
2 0.4753231750 12.9342015395
|
||
3 0.5817533955 15.8303151600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.117992135491136
|
||
@@ 5 2 -108.926729565294082
|
||
@@ 5 3 -108.820299344835192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0917 %
|
||
|
||
Double Excitation Contribution : 3.9083 %
|
||
|
||
||T1||/||T2|| : 4.9585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.681851 |
|
||
| 7 3 | 1 1 | 101 | | -0.681851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.041664 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.041664 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.050948 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047007 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.050948 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.047007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196053
|
||
|
||
Printed all double excitations greater than 0.039539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3319 %
|
||
|
||
Double Excitation Contribution : 3.6681 %
|
||
|
||
||T1||/||T2|| : 5.1247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.240196 |
|
||
| 5 1 | 3 3 | 59 | | -0.284053 |
|
||
| 6 2 | 1 1 | 85 | | 0.613242 |
|
||
| 7 3 | 1 1 | 101 | | 0.613242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048273 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.196298
|
||
|
||
Printed all double excitations greater than 0.038305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2008 %
|
||
|
||
Double Excitation Contribution : 5.7992 %
|
||
|
||
||T1||/||T2|| : 4.0304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.936447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063116 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.048920 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081149 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.194114
|
||
|
||
Printed all double excitations greater than 0.048163
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.1719495259 4.6789846142
|
||
2 0.2217276699 6.0335168156
|
||
3 0.5505155290 14.9802895745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.230103214410050
|
||
@@ 5 2 -109.180325070420594
|
||
@@ 5 3 -108.851537211269672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1669 % / 0.4273 %
|
||
|
||
||T1||/||T2|| : 12.9347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.684348 |
|
||
| 7 3 | 1 1 | 101 | | 0.684348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003497 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003536 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003505 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004374 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003241 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003338 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003505 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004374 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003241 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003338 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003497 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003536 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004328 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005790 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003730 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003981 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003170 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003206 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008444 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004290 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003170 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003981 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003206 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004290 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003718 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005431 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005790 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009800 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005815 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003730 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004848 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008444 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004328 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006580 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005220 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003146 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003091 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003108 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003091 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003108 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009614 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003595 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003614 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005288 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009614 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003614 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005288 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006159 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003870 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004545 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003300 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004026 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003111 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004789 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003580 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003836 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006159 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003870 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008959 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003462 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004106 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004874 |
|
||
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003183 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004468 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009436 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009959 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006862 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006471 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003809 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003383 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009959 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006862 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003087 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003922 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009614 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003614 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005288 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009614 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003595 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003614 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005288 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004545 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003300 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004026 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003111 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004789 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006159 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003870 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003580 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003836 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006159 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003870 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009959 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006862 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004106 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004874 |
|
||
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003183 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006471 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003809 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003383 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008959 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003462 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004468 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009436 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009959 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006862 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003087 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003922 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003170 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003170 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005431 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009800 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005815 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004848 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006580 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005220 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003718 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199405
|
||
|
||
|
||
Printed all double excitations greater than 0.003083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.5635 %
|
||
|
||
||T1||/||T2|| : 12.2449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.688012 |
|
||
| 7 3 | 1 1 | 101 | | 0.688012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003638 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003605 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003535 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004418 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003381 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003535 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004418 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003381 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003638 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003605 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003929 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009741 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013564 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008635 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006710 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003378 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009307 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006881 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003806 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003993 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003531 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003811 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.008089 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004173 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003378 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003806 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004173 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003531 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003811 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009741 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003627 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013564 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003407 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008635 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006710 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008089 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003929 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009307 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006881 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003993 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004330 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009833 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003656 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003891 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005331 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003899 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004321 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003447 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004093 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004692 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003960 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003786 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005921 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003555 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003785 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009342 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003504 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004085 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004813 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003920 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004676 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004402 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009802 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009846 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006798 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003366 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003903 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004330 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003899 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009833 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003656 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003891 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005331 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004321 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003447 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004093 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004692 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003960 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003786 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005921 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003555 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003785 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003366 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004085 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003920 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004813 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004402 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009342 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003504 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004676 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009802 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009846 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006798 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003903 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004580 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005197 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003272 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005686 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005675 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004212 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005795 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004190 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004580 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005197 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003272 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005686 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003627 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003407 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005675 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004212 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005795 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3251 % / 1.4395 %
|
||
|
||
||T1||/||T2|| : 7.4613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.928313 |
|
||
| 5 1 | 3 3 | 59 | | 0.282827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041071 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198228
|
||
|
||
|
||
Printed all double excitations greater than 0.026568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2718828752 7.3983093772
|
||
2 0.5980791378 16.2745612066
|
||
3 0.7486231039 20.3710709092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.130169865117239
|
||
@@ 6 2 -108.803973602522262
|
||
@@ 6 3 -108.653429636401029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2583 %
|
||
|
||
Double Excitation Contribution : 5.7417 %
|
||
|
||
||T1||/||T2|| : 4.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.953407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083187 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135106 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194173
|
||
|
||
Printed all double excitations greater than 0.047924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2294 %
|
||
|
||
Double Excitation Contribution : 4.7706 %
|
||
|
||
||T1||/||T2|| : 4.4678
|
||
|
||
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 | 49 | | 0.938415 |
|
||
| 5 2 | 3 1 | 51 | | 0.235845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052900 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055751 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.055722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195171
|
||
|
||
Printed all double excitations greater than 0.043684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9068 %
|
||
|
||
Double Excitation Contribution : 15.0932 %
|
||
|
||
||T1||/||T2|| : 2.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.192410 |
|
||
| 6 1 | 1 2 | 17 | | 0.313138 |
|
||
| 6 1 | 2 3 | 34 | | -0.808862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.090671 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.250272 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.083409 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.155121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.184290
|
||
|
||
Printed all double excitations greater than 0.077700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2268171978 6.1720099146
|
||
2 0.5740271175 15.6200724400
|
||
3 0.7213914076 19.6300587580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.175235542526110
|
||
@@ 6 2 -108.828025622863052
|
||
@@ 6 3 -108.680661332719907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 8.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048672 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031173 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.9994 %
|
||
|
||
||T1||/||T2|| : 9.0371
|
||
|
||
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 | 49 | | 0.903011 |
|
||
| 5 2 | 3 1 | 51 | | 0.355064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.028543 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 1.4369 %
|
||
|
||
||T1||/||T2|| : 7.7223
|
||
|
||
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 | 49 | | 0.315545 |
|
||
| 5 2 | 2 1 | 50 | | -0.655471 |
|
||
| 5 2 | 3 1 | 51 | | -0.483834 |
|
||
| 6 1 | 1 2 | 17 | | 0.243831 |
|
||
| 6 1 | 2 3 | 34 | | -0.358919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.027977 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034879 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.026014 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.040904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2718828752 7.3983093772
|
||
2 0.5980791378 16.2745612066
|
||
3 0.7486231039 20.3710709092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.130169865117225
|
||
@@ 7 2 -108.803973602522291
|
||
@@ 7 3 -108.653429636401114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2583 %
|
||
|
||
Double Excitation Contribution : 5.7417 %
|
||
|
||
||T1||/||T2|| : 4.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.953407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135106 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083187 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194173
|
||
|
||
Printed all double excitations greater than 0.047924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2294 %
|
||
|
||
Double Excitation Contribution : 4.7706 %
|
||
|
||
||T1||/||T2|| : 4.4678
|
||
|
||
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 | 57 | | 0.938415 |
|
||
| 5 3 | 3 1 | 59 | | 0.235845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052900 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055751 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.055722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195171
|
||
|
||
Printed all double excitations greater than 0.043684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9068 %
|
||
|
||
Double Excitation Contribution : 15.0932 %
|
||
|
||
||T1||/||T2|| : 2.3718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.192410 |
|
||
| 7 1 | 1 2 | 17 | | 0.313138 |
|
||
| 7 1 | 2 3 | 34 | | -0.808862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.250272 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.090671 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.083409 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.155121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.184290
|
||
|
||
Printed all double excitations greater than 0.077700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2268171978 6.1720099146
|
||
2 0.5740271175 15.6200724400
|
||
3 0.7213914076 19.6300587580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.175235542526096
|
||
@@ 7 2 -108.828025622863066
|
||
@@ 7 3 -108.680661332719936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 8.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031173 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025905 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198701
|
||
|
||
|
||
Printed all double excitations greater than 0.022753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.9994 %
|
||
|
||
||T1||/||T2|| : 9.0371
|
||
|
||
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 | 57 | | 0.903011 |
|
||
| 5 3 | 3 1 | 59 | | 0.355064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.028543 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 1.4369 %
|
||
|
||
||T1||/||T2|| : 7.7223
|
||
|
||
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 | 57 | | 0.315545 |
|
||
| 5 3 | 2 1 | 58 | | -0.655471 |
|
||
| 5 3 | 3 1 | 59 | | -0.483834 |
|
||
| 7 1 | 1 2 | 17 | | 0.243831 |
|
||
| 7 1 | 2 3 | 34 | | -0.358919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.027977 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034879 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.040904 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | 0.026014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.2646184584 7.2006345415
|
||
2 0.2840607774 7.7296869528
|
||
3 0.7694612413 20.9381054722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.137434281885859
|
||
@@ 8 2 -109.117991962918182
|
||
@@ 8 3 -108.632591498999645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2371 %
|
||
|
||
Double Excitation Contribution : 2.7629 %
|
||
|
||
||T1||/||T2|| : 5.9325
|
||
|
||
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 | 41 | | -0.684042 |
|
||
| 7 2 | 1 1 | 25 | | 0.684041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006723 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006720 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006723 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006720 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006847 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006847 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008527 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008527 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011862 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008145 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009463 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008052 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010455 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006819 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023824 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.015392 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014221 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011014 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008179 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016821 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021773 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015091 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011014 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009591 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011746 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008451 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010455 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006819 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016821 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021773 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015091 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011014 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009591 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023824 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.015392 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014221 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011014 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008179 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011746 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008451 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009463 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008052 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011862 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008145 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008623 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019410 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007613 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010446 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019410 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007613 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010446 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008050 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007008 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008420 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006671 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009174 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012150 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007678 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012150 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007678 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007990 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007990 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008902 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008902 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020265 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020265 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013813 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013813 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008351 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008623 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019410 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007613 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010446 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019410 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007613 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010446 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012150 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007678 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008050 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007008 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008420 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006671 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009174 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012150 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007678 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020265 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007990 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008902 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007990 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008902 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013813 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020265 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013813 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008351 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010455 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010536 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012646 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007579 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011014 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007253 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011825 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008722 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014224 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006819 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008815 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006810 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011746 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008451 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008337 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007277 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019027 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008449 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011014 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008665 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007665 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010455 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019027 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008449 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011014 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008665 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006819 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006810 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011746 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010536 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012646 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007579 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011014 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007253 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008451 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008337 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014224 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008815 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007665 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011825 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008722 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.197218
|
||
|
||
Printed all double excitations greater than 0.006649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0917 %
|
||
|
||
Double Excitation Contribution : 3.9083 %
|
||
|
||
||T1||/||T2|| : 4.9585
|
||
|
||
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 | 41 | | 0.681849 |
|
||
| 7 2 | 1 1 | 25 | | 0.681849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.050946 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047009 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.050946 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196053
|
||
|
||
Printed all double excitations greater than 0.039539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6524 %
|
||
|
||
Double Excitation Contribution : 8.3476 %
|
||
|
||
||T1||/||T2|| : 3.3135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.662555 |
|
||
| 7 2 | 2 1 | 26 | | 0.662624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.062612 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.075310 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.075316 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.062606 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.085027 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.068655 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.068650 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.085021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
Printed all double excitations greater than 0.057785
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.2217271317 6.0335021697
|
||
2 0.2569071308 6.9907986426
|
||
3 0.7655409158 20.8314279887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.180325608647905
|
||
@@ 8 2 -109.145145609513264
|
||
@@ 8 3 -108.636511824504495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.5635 %
|
||
|
||
||T1||/||T2|| : 12.2447
|
||
|
||
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 | 41 | | 0.688009 |
|
||
| 7 2 | 1 1 | 25 | | 0.688009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003639 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003605 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003639 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003605 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003535 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003535 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004417 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004417 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005456 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004072 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003381 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003381 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006712 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006866 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005162 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011120 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008466 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007404 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011120 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003626 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008466 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003407 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007404 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006712 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006866 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005162 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005456 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004072 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004330 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009834 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003891 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005331 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003899 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003656 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004320 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003446 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004094 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004692 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005919 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003785 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003964 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003784 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003555 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009341 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003504 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004085 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004813 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003920 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004402 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003366 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004675 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009801 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004212 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009846 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006798 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003903 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004330 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003899 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003656 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009834 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003891 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005331 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005919 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003785 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004320 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003446 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004094 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004692 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003964 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003784 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003555 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009846 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004085 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003920 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004813 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004402 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003366 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006798 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009341 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003504 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004675 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009801 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004212 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003903 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004580 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005198 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004300 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005318 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005676 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003430 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006575 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003273 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004123 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003377 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005796 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004189 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004175 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003500 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006479 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003806 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004580 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005198 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006479 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003273 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003377 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005796 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.004300 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003626 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005318 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003407 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005676 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004189 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004175 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006575 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004123 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003806 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003430 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.7156
|
||
|
||
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 | 41 | | -0.689689 |
|
||
| 7 2 | 1 1 | 25 | | 0.689689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025491 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023618 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025491 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 1.9292 %
|
||
|
||
||T1||/||T2|| : 6.7366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.679408 |
|
||
| 7 2 | 2 1 | 26 | | 0.679390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.035681 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.035680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.197832
|
||
|
||
|
||
Printed all double excitations greater than 0.029367
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4020527403194052
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4380241899160922
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4322735189060722
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4334762463127220
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4336482997490947
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4337042488137826
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4337319765749896
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4337418971120997
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4337430478166908
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4337434890859413
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4337435345723151
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4337436490472157
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4337436526116534
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.433743652612
|
||
Final 2-norm of the CC vector function: 2.15237088D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
|
||
Total RSTAR energy: -109.4020527403
|
||
|
||
Total CC3 energy: -109.4337436526
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.627988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4465012328 12.1499165973
|
||
2 0.5586312275 15.2011289626
|
||
3 0.5635639591 15.3353554180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.987242419762339
|
||
@@ 1 2 -108.875112425133281
|
||
@@ 1 3 -108.870179693508774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9016 %
|
||
|
||
Double Excitation Contribution : 98.0984 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.056973 |
|
||
| 2 2 | 1 1 | 82 | | -0.078325 |
|
||
| 3 3 | 1 1 | 97 | | -0.078325 |
|
||
| 5 5 | 1 2 | 140 | | 0.029147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357326 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357326 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9140
|
||
|
||
Printed all single excitations greater than 0.027579
|
||
|
||
Printed all double excitations greater than 0.198089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1988 %
|
||
|
||
Double Excitation Contribution : 13.8012 %
|
||
|
||
||T1||/||T2|| : 2.4991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.911085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102438 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102438 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.132067 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.132067 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.076017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.185687
|
||
|
||
Printed all double excitations greater than 0.074300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8827 %
|
||
|
||
Double Excitation Contribution : 97.1173 %
|
||
|
||
||T1||/||T2|| : 0.1723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.063907 |
|
||
| 2 2 | 1 1 | 82 | | 0.105539 |
|
||
| 3 3 | 1 1 | 97 | | -0.105539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.542681 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.542681 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.290162 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.290162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8853
|
||
|
||
Printed all single excitations greater than 0.033957
|
||
|
||
Printed all double excitations greater than 0.197096
|
||
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= 0.563564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448428 12.202356
|
||
2 0.559158 15.215467
|
||
3 0.566490 15.414977
|
||
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= 0.566490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448347 12.200148
|
||
2 0.559138 15.214912
|
||
3 0.566361 15.411460
|
||
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= 0.566361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448351 12.200245
|
||
2 0.559138 15.214928
|
||
3 0.566366 15.411605
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.867377585406118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9244 %
|
||
|
||
Double Excitation Contribution : 98.0756 %
|
||
|
||
||T1||/||T2|| : 0.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.057016 |
|
||
| 2 2 | 1 1 | 82 | | -0.078872 |
|
||
| 3 3 | 1 1 | 97 | | -0.078872 |
|
||
| 5 5 | 1 2 | 140 | | 0.029432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9139
|
||
|
||
Printed all single excitations greater than 0.027744
|
||
|
||
Printed all double excitations greater than 0.198066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9434 %
|
||
|
||
Double Excitation Contribution : 13.0566 %
|
||
|
||
||T1||/||T2|| : 2.5805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.915133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102396 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102396 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123464 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123464 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.186487
|
||
|
||
Printed all double excitations greater than 0.072268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3459 %
|
||
|
||
Double Excitation Contribution : 96.6541 %
|
||
|
||
||T1||/||T2|| : 0.1861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.064405 |
|
||
| 2 2 | 1 1 | 82 | | 0.115411 |
|
||
| 3 3 | 1 1 | 97 | | -0.115411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.539402 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.539402 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.287874 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.287874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8823
|
||
|
||
Printed all single excitations greater than 0.036584
|
||
|
||
Printed all double excitations greater than 0.196626
|
||
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= 0.559138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.448551 12.205690
|
||
2 0.559189 15.216296
|
||
|
||
Converged root to diff. -0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.874555050815616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9242 %
|
||
|
||
Double Excitation Contribution : 98.0758 %
|
||
|
||
||T1||/||T2|| : 0.1401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.057009 |
|
||
| 2 2 | 1 1 | 82 | | -0.078870 |
|
||
| 3 3 | 1 1 | 97 | | -0.078870 |
|
||
| 5 5 | 1 2 | 140 | | 0.029427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9139
|
||
|
||
Printed all single excitations greater than 0.027743
|
||
|
||
Printed all double excitations greater than 0.198066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9504 %
|
||
|
||
Double Excitation Contribution : 13.0496 %
|
||
|
||
||T1||/||T2|| : 2.5813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.915174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102349 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102349 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123427 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123427 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.186494
|
||
|
||
Printed all double excitations greater than 0.072249
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.448551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451672 12.290608
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451591 12.288413
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.982152753088940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9660 %
|
||
|
||
Double Excitation Contribution : 98.0340 %
|
||
|
||
||T1||/||T2|| : 0.1416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.057186 |
|
||
| 2 2 | 1 1 | 82 | | -0.079836 |
|
||
| 3 3 | 1 1 | 97 | | -0.079836 |
|
||
| 5 5 | 1 2 | 140 | | 0.029915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357468 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357468 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.749870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9137
|
||
|
||
Printed all single excitations greater than 0.028043
|
||
|
||
Printed all double excitations greater than 0.198024
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.626625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4494509427 12.2301822842
|
||
2 0.5304705465 14.4348378536
|
||
3 0.6027917824 16.4027987896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.984292709953735
|
||
@@ 1 2 -108.903273106083461
|
||
@@ 1 3 -108.830951870207130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1682 %
|
||
|
||
||T1||/||T2|| : 0.0871
|
||
|
||
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 | 82 | | -0.057022 |
|
||
| 3 3 | 1 1 | 97 | | 0.057022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.017350
|
||
|
||
|
||
Printed all double excitations greater than 0.199246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4693 % / 1.6520 %
|
||
|
||
||T1||/||T2|| : 6.7926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.958740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051310 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197867
|
||
|
||
|
||
Printed all double excitations greater than 0.029130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7500 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5969 % / 1.6531 %
|
||
|
||
||T1||/||T2|| : 2.3574
|
||
|
||
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 | 82 | | 0.629928 |
|
||
| 3 3 | 1 1 | 97 | | 0.629928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.346763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.184119
|
||
|
||
|
||
Printed all double excitations greater than 0.078103
|
||
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= 0.602792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450148 12.249154
|
||
2 0.530587 14.438009
|
||
3 0.603218 16.414401
|
||
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= 0.603218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450136 12.248818
|
||
2 0.530587 14.437995
|
||
3 0.603215 16.414316
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.830528617235046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1660 %
|
||
|
||
||T1||/||T2|| : 0.0872
|
||
|
||
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 | 82 | | -0.057115 |
|
||
| 3 3 | 1 1 | 97 | | 0.057115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.017376
|
||
|
||
|
||
Printed all double excitations greater than 0.199244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4681 % / 1.6480 %
|
||
|
||
||T1||/||T2|| : 6.8013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.958799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051232 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
|
||
Printed all double excitations greater than 0.029093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3224 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0593 % / 1.6183 %
|
||
|
||
||T1||/||T2|| : 2.4110
|
||
|
||
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 | 82 | | 0.632084 |
|
||
| 3 3 | 1 1 | 97 | | 0.632084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.339586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.184740
|
||
|
||
|
||
Printed all double excitations greater than 0.076623
|
||
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= 0.530587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452199 12.304968
|
||
2 0.530927 14.447258
|
||
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= 0.530927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452190 12.304711
|
||
2 0.530927 14.447247
|
||
|
||
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 -108.902817075107308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1535 %
|
||
|
||
||T1||/||T2|| : 0.0879
|
||
|
||
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 | 82 | | -0.057633 |
|
||
| 3 3 | 1 1 | 97 | | 0.057633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.017520
|
||
|
||
|
||
Printed all double excitations greater than 0.199231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4648 % / 1.6348 %
|
||
|
||
||T1||/||T2|| : 6.8285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.958977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050997 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.197889
|
||
|
||
|
||
Printed all double excitations greater than 0.028980
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454323 12.362750
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454266 12.361218
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.979477240158275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1411 %
|
||
|
||
||T1||/||T2|| : 0.0886
|
||
|
||
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 | 82 | | -0.058136 |
|
||
| 3 3 | 1 1 | 97 | | 0.058136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.017660
|
||
|
||
|
||
Printed all double excitations greater than 0.199219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.635583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4275358418 11.6338420537
|
||
2 0.5554014572 15.1132424439
|
||
3 0.5584521207 15.1962552188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.006207810850270
|
||
@@ 2 2 -108.878342195364283
|
||
@@ 2 3 -108.875291531926180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5824 %
|
||
|
||
Double Excitation Contribution : 49.4176 %
|
||
|
||
||T1||/||T2|| : 1.0117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.692226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.515148 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213879 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.332847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.142243
|
||
|
||
Printed all double excitations greater than 0.140595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2674 %
|
||
|
||
Double Excitation Contribution : 6.7326 %
|
||
|
||
||T1||/||T2|| : 3.7220
|
||
|
||
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 | 46 | | 0.956091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077724 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.057044 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.2854 %
|
||
|
||
Double Excitation Contribution : 61.7146 %
|
||
|
||
||T1||/||T2|| : 0.7876
|
||
|
||
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 | 46 | | 0.173310 |
|
||
| 6 5 | 1 2 | 97 | | 0.576861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.221443 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.365293 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.589677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
Printed all single excitations greater than 0.123750
|
||
|
||
Printed all double excitations greater than 0.157117
|
||
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= 0.558452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429001 11.673711
|
||
2 0.556418 15.140900
|
||
3 0.560945 15.264088
|
||
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= 0.560945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428954 11.672433
|
||
2 0.556389 15.140127
|
||
3 0.560868 15.261999
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.872875509849251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.5300 %
|
||
|
||
Double Excitation Contribution : 48.4700 %
|
||
|
||
||T1||/||T2|| : 1.0311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.698807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.510045 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212193 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.328078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.143569
|
||
|
||
Printed all double excitations greater than 0.139241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5171 %
|
||
|
||
Double Excitation Contribution : 6.4829 %
|
||
|
||
||T1||/||T2|| : 3.7980
|
||
|
||
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 | 46 | | 0.957002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051288 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193408
|
||
|
||
Printed all double excitations greater than 0.050923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.2826 %
|
||
|
||
Double Excitation Contribution : 62.7174 %
|
||
|
||
||T1||/||T2|| : 0.7710
|
||
|
||
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 | 46 | | 0.130736 |
|
||
| 6 5 | 1 2 | 97 | | 0.578246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239283 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.356861 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.595712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.122119
|
||
|
||
Printed all double excitations greater than 0.158389
|
||
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= 0.556389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429034 11.674618
|
||
2 0.556442 15.141565
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.877301343194887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.5767 %
|
||
|
||
Double Excitation Contribution : 48.4233 %
|
||
|
||
||T1||/||T2|| : 1.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.699130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.509793 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212071 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.327873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.143634
|
||
|
||
Printed all double excitations greater than 0.139174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5171 %
|
||
|
||
Double Excitation Contribution : 6.4829 %
|
||
|
||
||T1||/||T2|| : 3.7981
|
||
|
||
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 | 46 | | 0.957001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051304 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
Printed all double excitations greater than 0.050923
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431226 11.734243
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431190 11.733263
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.002554148955397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.0264 %
|
||
|
||
Double Excitation Contribution : 46.9736 %
|
||
|
||
||T1||/||T2|| : 1.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.709082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.501883 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209527 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.320419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.145638
|
||
|
||
Printed all double excitations greater than 0.137075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.578236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3811011659 10.3702902485
|
||
2 0.4665445004 12.6953216520
|
||
3 0.5182745094 14.1029668018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.052642486700336
|
||
@@ 2 2 -108.967199152189522
|
||
@@ 2 3 -108.915469143201420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 5.3530 %
|
||
|
||
||T1||/||T2|| : 4.1150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.948188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.148924 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.113811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
|
||
Printed all double excitations greater than 0.047228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 19.2579 % / 75.2177 %
|
||
|
||
||T1||/||T2|| : 0.2418
|
||
|
||
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 | 46 | | -0.061327 |
|
||
| 2 1 | 1 3 | 31 | | 0.181259 |
|
||
| 6 5 | 1 2 | 97 | | 0.099685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579945 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.417247 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.565673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
|
||
Printed all single excitations greater than 0.047008
|
||
|
||
|
||
Printed all double excitations greater than 0.194397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7415 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3316 % / 46.9268 %
|
||
|
||
||T1||/||T2|| : 0.5116
|
||
|
||
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 | 46 | | -0.183849 |
|
||
| 6 5 | 1 2 | 97 | | 0.402510 |
|
||
| 6 5 | 2 2 | 98 | | 0.093024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.543896 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.452394 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.462758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.091086
|
||
|
||
|
||
Printed all double excitations greater than 0.178054
|
||
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= 0.518275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381479 10.380570
|
||
2 0.468873 12.758691
|
||
3 0.520847 14.172968
|
||
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= 0.520847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381476 10.380480
|
||
2 0.468777 12.756068
|
||
3 0.520742 14.170107
|
||
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= 0.520742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381476 10.380482
|
||
2 0.468781 12.756171
|
||
3 0.520746 14.170224
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.912997490619446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2236 % / 5.2354 %
|
||
|
||
||T1||/||T2|| : 4.1615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.948801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.147020 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.111707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.194464
|
||
|
||
|
||
Printed all double excitations greater than 0.046729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6281 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0115 % / 75.3604 %
|
||
|
||
||T1||/||T2|| : 0.2442
|
||
|
||
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 | 46 | | -0.063258 |
|
||
| 2 1 | 1 3 | 31 | | 0.184158 |
|
||
| 6 5 | 1 2 | 97 | | 0.098140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579378 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.414464 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.568015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.047447
|
||
|
||
|
||
Printed all double excitations greater than 0.194290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6108 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3990 % / 46.9903 %
|
||
|
||
||T1||/||T2|| : 0.5095
|
||
|
||
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 | 46 | | -0.198523 |
|
||
| 6 5 | 1 2 | 97 | | 0.393944 |
|
||
| 6 5 | 2 2 | 98 | | 0.091676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.544325 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.455420 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.460552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.090798
|
||
|
||
|
||
Printed all double excitations greater than 0.178201
|
||
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= 0.468781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381776 10.388645
|
||
2 0.470717 12.808848
|
||
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= 0.470717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381778 10.388706
|
||
2 0.470649 12.807022
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.963094228062346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 5.1398 %
|
||
|
||
||T1||/||T2|| : 4.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.949295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.145458 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.109947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
|
||
Printed all double excitations greater than 0.046321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 18.8058 % / 75.4727 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.064920 |
|
||
| 2 1 | 1 3 | 31 | | 0.186580 |
|
||
| 6 5 | 1 2 | 97 | | 0.097011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578978 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.412125 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.569863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.047839
|
||
|
||
|
||
Printed all double excitations greater than 0.194194
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382276 10.402253
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382276 10.402269
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.051467302859265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 4.9914 %
|
||
|
||
||T1||/||T2|| : 4.2625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.950061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.142982 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.107246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
|
||
Printed all double excitations greater than 0.045680
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.635583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4275358418 11.6338420537
|
||
2 0.5554014572 15.1132424439
|
||
3 0.5584521207 15.1962552188
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.006207810850285
|
||
@@ 3 2 -108.878342195364283
|
||
@@ 3 3 -108.875291531926194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5824 %
|
||
|
||
Double Excitation Contribution : 49.4176 %
|
||
|
||
||T1||/||T2|| : 1.0117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.692226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213879 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.515148 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.332847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.142243
|
||
|
||
Printed all double excitations greater than 0.140595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2674 %
|
||
|
||
Double Excitation Contribution : 6.7326 %
|
||
|
||
||T1||/||T2|| : 3.7220
|
||
|
||
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 | 54 | | 0.956091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.057044 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077724 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.103328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.193150
|
||
|
||
Printed all double excitations greater than 0.051894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.2854 %
|
||
|
||
Double Excitation Contribution : 61.7146 %
|
||
|
||
||T1||/||T2|| : 0.7876
|
||
|
||
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 | 54 | | 0.173310 |
|
||
| 7 5 | 1 2 | 97 | | 0.576861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.221443 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.589677 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.365293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
Printed all single excitations greater than 0.123750
|
||
|
||
Printed all double excitations greater than 0.157117
|
||
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= 0.558452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429001 11.673711
|
||
2 0.556418 15.140900
|
||
3 0.560945 15.264088
|
||
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= 0.560945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428954 11.672433
|
||
2 0.556389 15.140127
|
||
3 0.560868 15.261999
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.872875509849266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.5300 %
|
||
|
||
Double Excitation Contribution : 48.4700 %
|
||
|
||
||T1||/||T2|| : 1.0311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.698807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212193 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.510045 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.328078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.143569
|
||
|
||
Printed all double excitations greater than 0.139241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5171 %
|
||
|
||
Double Excitation Contribution : 6.4829 %
|
||
|
||
||T1||/||T2|| : 3.7980
|
||
|
||
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 | 54 | | 0.957002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051288 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193408
|
||
|
||
Printed all double excitations greater than 0.050923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.2826 %
|
||
|
||
Double Excitation Contribution : 62.7174 %
|
||
|
||
||T1||/||T2|| : 0.7710
|
||
|
||
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 | 54 | | 0.130736 |
|
||
| 7 5 | 1 2 | 97 | | 0.578246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.239283 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.595712 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.356861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.122119
|
||
|
||
Printed all double excitations greater than 0.158389
|
||
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= 0.556389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429034 11.674618
|
||
2 0.556442 15.141565
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.877301343194873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.5767 %
|
||
|
||
Double Excitation Contribution : 48.4233 %
|
||
|
||
||T1||/||T2|| : 1.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.699130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212071 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.509793 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.327873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.143634
|
||
|
||
Printed all double excitations greater than 0.139174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5171 %
|
||
|
||
Double Excitation Contribution : 6.4829 %
|
||
|
||
||T1||/||T2|| : 3.7981
|
||
|
||
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 | 54 | | 0.957001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051304 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
Printed all double excitations greater than 0.050923
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431226 11.734243
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431190 11.733263
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.002554148955412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.0264 %
|
||
|
||
Double Excitation Contribution : 46.9736 %
|
||
|
||
||T1||/||T2|| : 1.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.709082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209527 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.501883 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.320419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.145638
|
||
|
||
Printed all double excitations greater than 0.137075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.578236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3811011659 10.3702902485
|
||
2 0.4665445004 12.6953216520
|
||
3 0.5182745094 14.1029668018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.052642486700336
|
||
@@ 3 2 -108.967199152189536
|
||
@@ 3 3 -108.915469143201435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 5.3530 %
|
||
|
||
||T1||/||T2|| : 4.1150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.948188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.148924 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.113811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
|
||
Printed all double excitations greater than 0.047228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 19.2579 % / 75.2177 %
|
||
|
||
||T1||/||T2|| : 0.2418
|
||
|
||
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 | 54 | | -0.061327 |
|
||
| 3 1 | 1 3 | 31 | | 0.181259 |
|
||
| 7 5 | 1 2 | 97 | | 0.099685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579945 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.417247 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.565673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9365
|
||
|
||
|
||
Printed all single excitations greater than 0.047008
|
||
|
||
|
||
Printed all double excitations greater than 0.194397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.7415 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3316 % / 46.9268 %
|
||
|
||
||T1||/||T2|| : 0.5116
|
||
|
||
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 | 54 | | -0.183849 |
|
||
| 7 5 | 1 2 | 97 | | 0.402510 |
|
||
| 7 5 | 2 2 | 98 | | 0.093024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.452394 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.543896 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.462758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.091086
|
||
|
||
|
||
Printed all double excitations greater than 0.178054
|
||
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= 0.518275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381479 10.380570
|
||
2 0.468873 12.758691
|
||
3 0.520847 14.172968
|
||
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= 0.520847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381476 10.380480
|
||
2 0.468777 12.756068
|
||
3 0.520742 14.170107
|
||
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= 0.520742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381476 10.380482
|
||
2 0.468781 12.756171
|
||
3 0.520746 14.170224
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.912997490619460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2236 % / 5.2354 %
|
||
|
||
||T1||/||T2|| : 4.1615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.948801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.147020 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.111707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.194464
|
||
|
||
|
||
Printed all double excitations greater than 0.046729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6281 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0115 % / 75.3604 %
|
||
|
||
||T1||/||T2|| : 0.2442
|
||
|
||
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 | 54 | | -0.063258 |
|
||
| 3 1 | 1 3 | 31 | | 0.184158 |
|
||
| 7 5 | 1 2 | 97 | | 0.098140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579378 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.414464 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.568015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.047447
|
||
|
||
|
||
Printed all double excitations greater than 0.194290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6108 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3990 % / 46.9903 %
|
||
|
||
||T1||/||T2|| : 0.5095
|
||
|
||
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 | 54 | | -0.198523 |
|
||
| 7 5 | 1 2 | 97 | | 0.393944 |
|
||
| 7 5 | 2 2 | 98 | | 0.091676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.455420 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.544325 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.460552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.090798
|
||
|
||
|
||
Printed all double excitations greater than 0.178201
|
||
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= 0.468781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381776 10.388645
|
||
2 0.470717 12.808848
|
||
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= 0.470717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381778 10.388706
|
||
2 0.470649 12.807022
|
||
|
||
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.963094228062360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 5.1398 %
|
||
|
||
||T1||/||T2|| : 4.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.949295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.145458 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.109947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
|
||
Printed all double excitations greater than 0.046321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7215 %
|
||
|
||
Double Excitation Contribution (+/-): 18.8058 % / 75.4727 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | -0.064920 |
|
||
| 3 1 | 1 3 | 31 | | 0.186580 |
|
||
| 7 5 | 1 2 | 97 | | 0.097011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.578978 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.412125 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.569863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.047839
|
||
|
||
|
||
Printed all double excitations greater than 0.194194
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382276 10.402253
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382276 10.402269
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.051467302859265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 4.9914 %
|
||
|
||
||T1||/||T2|| : 4.2625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.950061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.142982 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.107246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
|
||
Printed all double excitations greater than 0.045680
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.643546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5154209846 14.0253184426
|
||
2 0.5628305167 15.3153974346
|
||
3 0.5837895457 15.8857216256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.918322667981485
|
||
@@ 4 2 -108.870913135926671
|
||
@@ 4 3 -108.849954106917508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.011653 |
|
||
| 2 3 | 11 1 | 50 | | 0.003679 |
|
||
| 3 2 | 4 1 | 28 | | -0.011653 |
|
||
| 3 2 | 11 1 | 35 | | -0.003679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479809 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479809 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479809 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.003473
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5097 %
|
||
|
||
Double Excitation Contribution : 98.4903 %
|
||
|
||
||T1||/||T2|| : 0.1238
|
||
|
||
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 | 40 | | -0.076072 |
|
||
| 3 2 | 1 1 | 25 | | -0.076072 |
|
||
| 4 1 | 1 3 | 17 | | -0.047001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.800914 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.348189 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.348189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.024574
|
||
|
||
Printed all double excitations greater than 0.198485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5498 %
|
||
|
||
Double Excitation Contribution : 84.4502 %
|
||
|
||
||T1||/||T2|| : 0.4291
|
||
|
||
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 | 40 | | 0.273118 |
|
||
| 3 2 | 1 1 | 25 | | 0.273118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.593875 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.593875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9244
|
||
|
||
Printed all single excitations greater than 0.078866
|
||
|
||
Printed all double excitations greater than 0.183794
|
||
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= 0.583790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517065 14.070061
|
||
2 0.565590 15.390491
|
||
3 0.585292 15.926605
|
||
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= 0.585292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517025 14.068953
|
||
2 0.565523 15.388662
|
||
3 0.585255 15.925603
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.848488489760342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.011669 |
|
||
| 2 3 | 11 1 | 50 | | 0.003682 |
|
||
| 3 2 | 4 1 | 28 | | -0.011669 |
|
||
| 3 2 | 11 1 | 35 | | -0.003682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479755 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479755 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479755 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.003478
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7381 %
|
||
|
||
Double Excitation Contribution : 98.2619 %
|
||
|
||
||T1||/||T2|| : 0.1330
|
||
|
||
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 | 40 | | -0.082806 |
|
||
| 3 2 | 1 1 | 25 | | -0.082806 |
|
||
| 4 1 | 1 3 | 17 | | -0.047430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.797452 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.350971 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.350971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.026368
|
||
|
||
Printed all double excitations greater than 0.198254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8765 %
|
||
|
||
Double Excitation Contribution : 83.1235 %
|
||
|
||
||T1||/||T2|| : 0.4506
|
||
|
||
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 | 40 | | 0.284696 |
|
||
| 3 2 | 1 1 | 25 | | 0.284696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.592952 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.592952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
Printed all single excitations greater than 0.082162
|
||
|
||
Printed all double excitations greater than 0.182344
|
||
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= 0.565523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517556 14.083411
|
||
2 0.566405 15.412657
|
||
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= 0.566405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517532 14.082768
|
||
2 0.566366 15.411595
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.867377939166076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.011671 |
|
||
| 2 3 | 11 1 | 50 | | 0.003683 |
|
||
| 3 2 | 4 1 | 28 | | -0.011671 |
|
||
| 3 2 | 11 1 | 35 | | -0.003683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479736 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479736 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479736 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.003478
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8166 %
|
||
|
||
Double Excitation Contribution : 98.1834 %
|
||
|
||
||T1||/||T2|| : 0.1360
|
||
|
||
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 | 40 | | -0.085010 |
|
||
| 3 2 | 1 1 | 25 | | -0.085010 |
|
||
| 4 1 | 1 3 | 17 | | -0.047544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.796219 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.351969 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.351969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.026956
|
||
|
||
Printed all double excitations greater than 0.198175
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518819 14.117770
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518785 14.116860
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.914958590696813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0303 %
|
||
|
||
Double Excitation Contribution : 99.9697 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | 0.011683 |
|
||
| 2 3 | 11 1 | 50 | | 0.003685 |
|
||
| 3 2 | 4 1 | 28 | | -0.011683 |
|
||
| 3 2 | 11 1 | 35 | | -0.003685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479695 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479695 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479695 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.003482
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.636576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4491562631 12.2221636452
|
||
2 0.5002208612 13.6117020440
|
||
3 0.5479044848 14.9092394450
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.984587389524393
|
||
@@ 4 2 -108.933522791410482
|
||
@@ 4 3 -108.885839167856489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1699 %
|
||
|
||
||T1||/||T2|| : 0.0870
|
||
|
||
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 | 40 | | -0.056955 |
|
||
| 3 2 | 1 1 | 25 | | -0.056955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481990 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466591 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481990 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.017331
|
||
|
||
|
||
Printed all double excitations greater than 0.199248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2358 % / 96.7861 %
|
||
|
||
||T1||/||T2|| : 0.1752
|
||
|
||
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 | 40 | | 0.117293 |
|
||
| 3 2 | 1 1 | 25 | | -0.117293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.197413 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464641 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.455193 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.464641 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.455193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.034514
|
||
|
||
|
||
Printed all double excitations greater than 0.196999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6656 % / 97.1037 %
|
||
|
||
||T1||/||T2|| : 0.1510
|
||
|
||
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 | 40 | | 0.100847 |
|
||
| 3 2 | 1 1 | 25 | | -0.100847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.232588 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.875060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9166
|
||
|
||
|
||
Printed all single excitations greater than 0.029871
|
||
|
||
|
||
Printed all double excitations greater than 0.197757
|
||
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= 0.547904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451716 12.291818
|
||
2 0.503332 13.696358
|
||
3 0.551688 15.012191
|
||
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= 0.551688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451610 12.288932
|
||
2 0.503204 13.692885
|
||
3 0.551533 15.007984
|
||
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= 0.551533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451614 12.289050
|
||
2 0.503209 13.693025
|
||
3 0.551540 15.008155
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.882204076453917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1564 %
|
||
|
||
||T1||/||T2|| : 0.0878
|
||
|
||
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 | 40 | | -0.057512 |
|
||
| 3 2 | 1 1 | 25 | | -0.057512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481933 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466423 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481933 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.017486
|
||
|
||
|
||
Printed all double excitations greater than 0.199234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 96.6486 %
|
||
|
||
||T1||/||T2|| : 0.1794
|
||
|
||
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 | 40 | | 0.120072 |
|
||
| 3 2 | 1 1 | 25 | | -0.120072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467031 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454469 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467031 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.035317
|
||
|
||
|
||
Printed all double excitations greater than 0.196857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6722 % / 96.9658 %
|
||
|
||
||T1||/||T2|| : 0.1555
|
||
|
||
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 | 40 | | 0.103996 |
|
||
| 3 2 | 1 1 | 25 | | -0.103996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.233723 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.877141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9196
|
||
|
||
|
||
Printed all single excitations greater than 0.030738
|
||
|
||
|
||
Printed all double excitations greater than 0.197624
|
||
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= 0.503209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452952 12.325442
|
||
2 0.504814 13.736685
|
||
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= 0.504814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452908 12.324253
|
||
2 0.504763 13.735309
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.928980308264457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1500 %
|
||
|
||
||T1||/||T2|| : 0.0881
|
||
|
||
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 | 40 | | -0.057775 |
|
||
| 3 2 | 1 1 | 25 | | -0.057775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481917 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466334 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481917 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.017560
|
||
|
||
|
||
Printed all double excitations greater than 0.199228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 96.5752 %
|
||
|
||
||T1||/||T2|| : 0.1816
|
||
|
||
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 | 40 | | 0.121526 |
|
||
| 3 2 | 1 1 | 25 | | -0.121526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.468211 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454055 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.468211 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.035737
|
||
|
||
|
||
Printed all double excitations greater than 0.196781
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452908
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454303 12.362215
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454266 12.361212
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.979477446175252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 99.1420 %
|
||
|
||
||T1||/||T2|| : 0.0886
|
||
|
||
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 | 40 | | -0.058099 |
|
||
| 3 2 | 1 1 | 25 | | -0.058099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481900 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466233 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481900 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.017650
|
||
|
||
|
||
Printed all double excitations greater than 0.199220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.581753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2734313668 7.4404459777
|
||
2 0.4271016686 11.6220276017
|
||
3 0.5704368660 15.5223767288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.160312285787086
|
||
@@ 5 2 -109.006641983985176
|
||
@@ 5 3 -108.863306786593242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7705 %
|
||
|
||
Double Excitation Contribution : 4.2295 %
|
||
|
||
||T1||/||T2|| : 4.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682590 |
|
||
| 7 3 | 1 1 | 101 | | -0.682590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063433 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053639 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063433 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1540 %
|
||
|
||
Double Excitation Contribution : 3.8460 %
|
||
|
||
||T1||/||T2|| : 5.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 3 3 | 59 | | -0.232612 |
|
||
| 6 2 | 1 1 | 85 | | 0.641970 |
|
||
| 7 3 | 1 1 | 101 | | 0.641970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041522 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054649 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041522 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.196116
|
||
|
||
Printed all double excitations greater than 0.039222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3781 %
|
||
|
||
Double Excitation Contribution : 7.6219 %
|
||
|
||
||T1||/||T2|| : 3.4814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.932584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075256 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057268 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094958 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094958 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057176 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.192227
|
||
|
||
Printed all double excitations greater than 0.055215
|
||
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= 0.570437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273584 7.444613
|
||
2 0.427518 11.633354
|
||
3 0.570498 15.524051
|
||
|
||
Converged root to diff. -0.000062 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.863245272577984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7718 %
|
||
|
||
Double Excitation Contribution : 4.2282 %
|
||
|
||
||T1||/||T2|| : 4.7593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682589 |
|
||
| 7 3 | 1 1 | 101 | | -0.682589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063378 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053610 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063378 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195726
|
||
|
||
Printed all double excitations greater than 0.041125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1530 %
|
||
|
||
Double Excitation Contribution : 3.8470 %
|
||
|
||
||T1||/||T2|| : 4.9994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.196246 |
|
||
| 5 1 | 3 3 | 59 | | -0.232924 |
|
||
| 6 2 | 1 1 | 85 | | 0.641811 |
|
||
| 7 3 | 1 1 | 101 | | 0.641811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041480 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054635 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041480 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.196115
|
||
|
||
Printed all double excitations greater than 0.039228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3862 %
|
||
|
||
Double Excitation Contribution : 7.6138 %
|
||
|
||
||T1||/||T2|| : 3.4834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.932614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075194 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057225 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094891 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094891 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057147 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.192235
|
||
|
||
Printed all double excitations greater than 0.055186
|
||
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= 0.427518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275378 7.493419
|
||
2 0.432251 11.762140
|
||
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= 0.432251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275322 7.491899
|
||
2 0.432107 11.758222
|
||
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= 0.432107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275324 7.491943
|
||
2 0.432111 11.758331
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.001632908408865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7889 %
|
||
|
||
Double Excitation Contribution : 4.2111 %
|
||
|
||
||T1||/||T2|| : 4.7694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682552 |
|
||
| 7 3 | 1 1 | 101 | | -0.682552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.062555 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053317 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.062555 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195744
|
||
|
||
Printed all double excitations greater than 0.041042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1413 %
|
||
|
||
Double Excitation Contribution : 3.8587 %
|
||
|
||
||T1||/||T2|| : 4.9915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.199550 |
|
||
| 5 1 | 3 3 | 59 | | -0.236485 |
|
||
| 6 2 | 1 1 | 85 | | 0.639976 |
|
||
| 7 3 | 1 1 | 101 | | 0.639976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.040925 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054438 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.040925 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.196103
|
||
|
||
Printed all double excitations greater than 0.039287
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277037 7.538568
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.277021 7.538115
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.156723027452330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8068 %
|
||
|
||
Double Excitation Contribution : 4.1932 %
|
||
|
||
||T1||/||T2|| : 4.7800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682528 |
|
||
| 7 3 | 1 1 | 101 | | -0.682528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.061777 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053010 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.061777 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040955
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.550516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1730343451 4.7085040468
|
||
2 0.2180492723 5.9334225259
|
||
3 0.5413693935 14.7314105669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.260709307485143
|
||
@@ 5 2 -109.215694380287587
|
||
@@ 5 3 -108.892374259081762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 0.5017 %
|
||
|
||
||T1||/||T2|| : 12.1483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.686128 |
|
||
| 7 3 | 1 1 | 101 | | 0.686128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003821 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004129 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003821 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004129 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006825 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004162 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004575 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006825 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010414 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003621 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006825 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004162 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004575 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006825 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010414 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003621 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.6025 %
|
||
|
||
||T1||/||T2|| : 11.7621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689731 |
|
||
| 7 3 | 1 1 | 101 | | 0.689731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4216 % / 2.1140 %
|
||
|
||
||T1||/||T2|| : 6.1999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.927269 |
|
||
| 5 1 | 3 3 | 59 | | 0.274314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047352 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047352 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041337 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197448
|
||
|
||
|
||
Printed all double excitations greater than 0.031847
|
||
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= 0.541369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173078 4.709700
|
||
2 0.218130 5.935631
|
||
3 0.541405 14.732391
|
||
|
||
Converged root to diff. -0.000036 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.892338234091255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1713 % / 0.5017 %
|
||
|
||
||T1||/||T2|| : 12.1484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.686128 |
|
||
| 7 3 | 1 1 | 101 | | 0.686128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003820 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004128 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003820 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004128 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006824 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004161 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004574 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006824 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010413 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003622 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006824 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004161 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004574 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006824 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010413 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003622 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.003282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.6025 %
|
||
|
||
||T1||/||T2|| : 11.7621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689731 |
|
||
| 7 3 | 1 1 | 101 | | 0.689731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4212 % / 2.1126 %
|
||
|
||
||T1||/||T2|| : 6.2022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.927286 |
|
||
| 5 1 | 3 3 | 59 | | 0.274320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047328 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047328 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041327 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197450
|
||
|
||
|
||
Printed all double excitations greater than 0.031836
|
||
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= 0.218130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174626 4.751827
|
||
2 0.220759 6.007164
|
||
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= 0.220759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174617 4.751570
|
||
2 0.220742 6.006701
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.213001458251284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.4960 %
|
||
|
||
||T1||/||T2|| : 12.2096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.685919 |
|
||
| 7 3 | 1 1 | 101 | | 0.685919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003568 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003482 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003630 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003315 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003376 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003630 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003315 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003376 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003568 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003482 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005192 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008009 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004697 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003713 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004219 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003298 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003987 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010614 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004814 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003298 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003713 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004219 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003987 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004814 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003899 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003265 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003524 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008009 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009232 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004816 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004697 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004510 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010614 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005192 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006928 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005507 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003364 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010396 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003813 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003757 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005474 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010396 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003757 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005474 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006771 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005126 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003717 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004147 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005074 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004116 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004501 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006771 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003752 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010272 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003900 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005030 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003509 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005272 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010732 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003458 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010701 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007083 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006778 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003897 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003565 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010701 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007083 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004130 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010396 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003757 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005474 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010396 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003813 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003757 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005474 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005126 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003717 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004147 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005074 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006771 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004116 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004501 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006771 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003752 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010701 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007083 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005030 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006778 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003897 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003565 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010272 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003900 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003509 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005272 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010732 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003458 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010701 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007083 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004130 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003298 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003298 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003524 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009232 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004816 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004510 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006928 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005507 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003899 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003364 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1136 % / 0.5999 %
|
||
|
||
||T1||/||T2|| : 11.7965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.689535 |
|
||
| 7 3 | 1 1 | 101 | | 0.689535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003541 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003492 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003581 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004524 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003388 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003581 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004524 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003388 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003541 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003492 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004799 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007229 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012640 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007093 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006181 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004334 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009628 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007068 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004013 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005085 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003848 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004140 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010170 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004625 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004334 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004013 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004625 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005085 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003848 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004140 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005287 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007229 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004317 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012640 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004440 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007093 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006181 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010170 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004799 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009628 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007068 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004419 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010518 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003840 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003999 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005505 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004022 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003825 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004172 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004889 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004492 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004337 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006449 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010504 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003879 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004153 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004892 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004136 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003529 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005480 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004585 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003666 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011050 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003453 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010550 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007004 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003442 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004419 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004022 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010518 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003840 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003999 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005505 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003825 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004172 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004889 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004492 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004337 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006449 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003442 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004153 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004136 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004892 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004585 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010504 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003879 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003529 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005480 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003666 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011050 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003453 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010550 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007004 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004118 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004951 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005604 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003650 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006470 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005759 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004565 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006263 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004343 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004951 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005604 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003650 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005287 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006470 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004317 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004440 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005759 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004565 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006263 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003379
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174814 4.756921
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174813 4.756903
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.258930696984891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.4953 %
|
||
|
||
||T1||/||T2|| : 12.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.685905 |
|
||
| 7 3 | 1 1 | 101 | | 0.685905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003567 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003483 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003629 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003375 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003629 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003375 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003567 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003483 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005183 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007988 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003705 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004215 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003296 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003973 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010593 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004805 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003296 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003705 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004215 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003973 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004805 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003894 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003529 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007988 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009234 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004821 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004515 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010593 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005183 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006912 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005498 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003359 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010388 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003811 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003756 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005472 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010388 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003756 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005472 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006765 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005120 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003713 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004146 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005071 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004110 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004493 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006765 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003751 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010258 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005029 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003500 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005265 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010721 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003454 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010694 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007081 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006770 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003895 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003563 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010694 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007081 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004127 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010388 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003756 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005472 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010388 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003811 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003756 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005472 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005120 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003713 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004146 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005071 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006765 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004110 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004493 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006765 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003751 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010694 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007081 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005029 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006770 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003895 |
|
||
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003563 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010258 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003500 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005265 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010721 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003454 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010694 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007081 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004127 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003296 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003296 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003529 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009234 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004821 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004515 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006912 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005498 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003894 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.748623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2657690066 7.2319425497
|
||
2 0.5777339609 15.7209407813
|
||
3 0.6891466028 18.7526329871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.167974646012425
|
||
@@ 6 2 -108.856009691706930
|
||
@@ 6 3 -108.744597049763058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4391 %
|
||
|
||
Double Excitation Contribution : 7.5609 %
|
||
|
||
||T1||/||T2|| : 3.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.945221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099932 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160148 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.062069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192290
|
||
|
||
Printed all double excitations greater than 0.054994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3094 %
|
||
|
||
Double Excitation Contribution : 6.6906 %
|
||
|
||
||T1||/||T2|| : 3.7345
|
||
|
||
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 | 49 | | 0.931258 |
|
||
| 5 2 | 3 1 | 51 | | 0.222266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061528 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089584 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.063051 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193194
|
||
|
||
Printed all double excitations greater than 0.051732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5154 %
|
||
|
||
Double Excitation Contribution : 67.4846 %
|
||
|
||
||T1||/||T2|| : 0.6941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.165079 |
|
||
| 5 2 | 1 1 | 49 | | -0.145543 |
|
||
| 6 1 | 1 2 | 17 | | 0.476319 |
|
||
| 6 1 | 1 3 | 33 | | -0.126342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.195452 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591752 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.447968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.114045
|
||
|
||
Printed all double excitations greater than 0.164298
|
||
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= 0.689147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266141 7.242076
|
||
2 0.578577 15.743872
|
||
3 0.691341 18.812359
|
||
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= 0.691341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266129 7.241736
|
||
2 0.578549 15.743124
|
||
3 0.691265 18.810278
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.742478632165131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4856 %
|
||
|
||
Double Excitation Contribution : 7.5144 %
|
||
|
||
||T1||/||T2|| : 3.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.945448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099519 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159568 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192339
|
||
|
||
Printed all double excitations greater than 0.054825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3589 %
|
||
|
||
Double Excitation Contribution : 6.6411 %
|
||
|
||
||T1||/||T2|| : 3.7494
|
||
|
||
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 | 49 | | 0.931490 |
|
||
| 5 2 | 3 1 | 51 | | 0.222495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061441 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.088595 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062907 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193245
|
||
|
||
Printed all double excitations greater than 0.051541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9847 %
|
||
|
||
Double Excitation Contribution : 67.0153 %
|
||
|
||
||T1||/||T2|| : 0.7016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.167025 |
|
||
| 5 2 | 1 1 | 49 | | -0.145346 |
|
||
| 6 1 | 1 2 | 17 | | 0.479130 |
|
||
| 6 1 | 1 3 | 33 | | -0.125483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.194207 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.589704 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.446324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.114865
|
||
|
||
Printed all double excitations greater than 0.163726
|
||
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= 0.578549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266796 7.259888
|
||
2 0.580011 15.782906
|
||
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= 0.580011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266788 7.259681
|
||
2 0.579995 15.782458
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.853748980051805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5691 %
|
||
|
||
Double Excitation Contribution : 7.4309 %
|
||
|
||
||T1||/||T2|| : 3.5295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.945859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098772 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158513 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.192426
|
||
|
||
Printed all double excitations greater than 0.054519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4443 %
|
||
|
||
Double Excitation Contribution : 6.5557 %
|
||
|
||
||T1||/||T2|| : 3.7754
|
||
|
||
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 | 49 | | 0.931886 |
|
||
| 5 2 | 3 1 | 51 | | 0.222901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061265 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086894 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062653 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193333
|
||
|
||
Printed all double excitations greater than 0.051208
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268416 7.303964
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268409 7.303779
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.165334719145449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7603 %
|
||
|
||
Double Excitation Contribution : 7.2397 %
|
||
|
||
||T1||/||T2|| : 3.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.946796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.097050 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.156092 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.192624
|
||
|
||
Printed all double excitations greater than 0.053813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.721391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2216467727 6.0313154906
|
||
2 0.5570096423 15.1570033865
|
||
3 0.6474940035 17.6192081042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.212096879920324
|
||
@@ 6 2 -108.876734010268137
|
||
@@ 6 3 -108.786249649063478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 1.3329 %
|
||
|
||
||T1||/||T2|| : 7.7632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058500 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033106 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030457 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2872 % / 1.5003 %
|
||
|
||
||T1||/||T2|| : 7.4125
|
||
|
||
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 | 49 | | 0.913198 |
|
||
| 5 2 | 3 1 | 51 | | 0.332066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048463 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3398 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2433 % / 69.4169 %
|
||
|
||
||T1||/||T2|| : 0.4257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.220830 |
|
||
| 5 2 | 1 1 | 49 | | 0.089210 |
|
||
| 6 1 | 1 2 | 17 | | -0.278980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.512020 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.367826 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.078332
|
||
|
||
|
||
Printed all double excitations greater than 0.184022
|
||
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= 0.647494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222126 6.044352
|
||
2 0.557958 15.182808
|
||
3 0.650509 17.701250
|
||
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= 0.650509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222113 6.043993
|
||
2 0.557928 15.181996
|
||
3 0.650391 17.698045
|
||
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= 0.650391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222113 6.044006
|
||
2 0.557929 15.182027
|
||
3 0.650395 17.698158
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.783348282083594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2976 % / 1.3249 %
|
||
|
||
||T1||/||T2|| : 7.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058249 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033078 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030328 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 1.4816 %
|
||
|
||
||T1||/||T2|| : 7.4575
|
||
|
||
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 | 49 | | 0.913015 |
|
||
| 5 2 | 3 1 | 51 | | 0.332642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.047654 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8434 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9826 % / 69.1740 %
|
||
|
||
||T1||/||T2|| : 0.4339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.225431 |
|
||
| 5 2 | 1 1 | 49 | | 0.084578 |
|
||
| 6 1 | 1 2 | 17 | | -0.285126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.509050 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.364459 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
|
||
Printed all single excitations greater than 0.079608
|
||
|
||
|
||
Printed all double excitations greater than 0.183474
|
||
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= 0.557929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222668 6.059102
|
||
2 0.559013 15.211529
|
||
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= 0.559013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222664 6.058990
|
||
2 0.559004 15.211265
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.874739914234169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.3160 %
|
||
|
||
||T1||/||T2|| : 7.8138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057966 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033045 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030172 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 1.4605 %
|
||
|
||
||T1||/||T2|| : 7.5090
|
||
|
||
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 | 49 | | 0.912776 |
|
||
| 5 2 | 3 1 | 51 | | 0.333303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.046793 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026402
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224413 6.106596
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224408 6.106459
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.209335389956109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.2864 %
|
||
|
||
||T1||/||T2|| : 7.9043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.972362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057020 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032887 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.748623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2657690066 7.2319425497
|
||
2 0.5777339609 15.7209407813
|
||
3 0.6891466028 18.7526329871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.167974646012425
|
||
@@ 7 2 -108.856009691706916
|
||
@@ 7 3 -108.744597049763073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4391 %
|
||
|
||
Double Excitation Contribution : 7.5609 %
|
||
|
||
||T1||/||T2|| : 3.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.945221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160148 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099932 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.062069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.192290
|
||
|
||
Printed all double excitations greater than 0.054994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3094 %
|
||
|
||
Double Excitation Contribution : 6.6906 %
|
||
|
||
||T1||/||T2|| : 3.7345
|
||
|
||
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 | 57 | | 0.931258 |
|
||
| 5 3 | 3 1 | 59 | | 0.222266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061528 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089584 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.063051 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193194
|
||
|
||
Printed all double excitations greater than 0.051732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5154 %
|
||
|
||
Double Excitation Contribution : 67.4846 %
|
||
|
||
||T1||/||T2|| : 0.6941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.165079 |
|
||
| 5 3 | 1 1 | 57 | | -0.145543 |
|
||
| 7 1 | 1 2 | 17 | | 0.476319 |
|
||
| 7 1 | 1 3 | 33 | | -0.126342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591752 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.195452 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.447968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.114045
|
||
|
||
Printed all double excitations greater than 0.164298
|
||
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= 0.689147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266141 7.242076
|
||
2 0.578577 15.743872
|
||
3 0.691341 18.812359
|
||
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= 0.691341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266129 7.241736
|
||
2 0.578549 15.743124
|
||
3 0.691265 18.810278
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.742478632165145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4856 %
|
||
|
||
Double Excitation Contribution : 7.5144 %
|
||
|
||
||T1||/||T2|| : 3.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.945448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159568 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099519 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192339
|
||
|
||
Printed all double excitations greater than 0.054825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3589 %
|
||
|
||
Double Excitation Contribution : 6.6411 %
|
||
|
||
||T1||/||T2|| : 3.7494
|
||
|
||
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 | 57 | | 0.931490 |
|
||
| 5 3 | 3 1 | 59 | | 0.222495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061441 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.088595 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062907 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193245
|
||
|
||
Printed all double excitations greater than 0.051541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.9847 %
|
||
|
||
Double Excitation Contribution : 67.0153 %
|
||
|
||
||T1||/||T2|| : 0.7016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.167025 |
|
||
| 5 3 | 1 1 | 57 | | -0.145346 |
|
||
| 7 1 | 1 2 | 17 | | 0.479130 |
|
||
| 7 1 | 1 3 | 33 | | -0.125483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.589704 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.194207 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.446324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.114865
|
||
|
||
Printed all double excitations greater than 0.163726
|
||
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= 0.578549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266796 7.259888
|
||
2 0.580011 15.782906
|
||
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= 0.580011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266788 7.259681
|
||
2 0.579995 15.782458
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.853748980051790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5691 %
|
||
|
||
Double Excitation Contribution : 7.4309 %
|
||
|
||
||T1||/||T2|| : 3.5295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.945859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158513 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098772 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.192426
|
||
|
||
Printed all double excitations greater than 0.054519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4443 %
|
||
|
||
Double Excitation Contribution : 6.5557 %
|
||
|
||
||T1||/||T2|| : 3.7754
|
||
|
||
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 | 57 | | 0.931886 |
|
||
| 5 3 | 3 1 | 59 | | 0.222901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061265 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086894 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062653 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193333
|
||
|
||
Printed all double excitations greater than 0.051208
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268416 7.303964
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.268416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.268409 7.303779
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.165334719145449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7603 %
|
||
|
||
Double Excitation Contribution : 7.2397 %
|
||
|
||
||T1||/||T2|| : 3.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.946796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.156092 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.097050 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.192624
|
||
|
||
Printed all double excitations greater than 0.053813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.721391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2216467727 6.0313154906
|
||
2 0.5570096423 15.1570033865
|
||
3 0.6474940035 17.6192081042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.212096879920338
|
||
@@ 7 2 -108.876734010268123
|
||
@@ 7 3 -108.786249649063492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2993 % / 1.3329 %
|
||
|
||
||T1||/||T2|| : 7.7632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033106 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030457 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058500 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2872 % / 1.5003 %
|
||
|
||
||T1||/||T2|| : 7.4125
|
||
|
||
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 | 57 | | 0.913198 |
|
||
| 5 3 | 3 1 | 59 | | 0.332066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048463 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3398 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2433 % / 69.4169 %
|
||
|
||
||T1||/||T2|| : 0.4257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.220830 |
|
||
| 5 3 | 1 1 | 57 | | 0.089210 |
|
||
| 7 1 | 1 2 | 17 | | -0.278980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.512020 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.367826 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.078332
|
||
|
||
|
||
Printed all double excitations greater than 0.184022
|
||
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= 0.647494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222126 6.044352
|
||
2 0.557958 15.182808
|
||
3 0.650509 17.701250
|
||
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= 0.650509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222113 6.043993
|
||
2 0.557928 15.181996
|
||
3 0.650391 17.698045
|
||
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= 0.650391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222113 6.044006
|
||
2 0.557929 15.182027
|
||
3 0.650395 17.698158
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.783348282083608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2976 % / 1.3249 %
|
||
|
||
||T1||/||T2|| : 7.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033078 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030328 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058249 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 1.4816 %
|
||
|
||
||T1||/||T2|| : 7.4575
|
||
|
||
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 | 57 | | 0.913015 |
|
||
| 5 3 | 3 1 | 59 | | 0.332642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.047654 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8434 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9826 % / 69.1740 %
|
||
|
||
||T1||/||T2|| : 0.4339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.225431 |
|
||
| 5 3 | 1 1 | 57 | | 0.084578 |
|
||
| 7 1 | 1 2 | 17 | | -0.285126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.509050 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.364459 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
|
||
Printed all single excitations greater than 0.079608
|
||
|
||
|
||
Printed all double excitations greater than 0.183474
|
||
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= 0.557929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222668 6.059102
|
||
2 0.559013 15.211529
|
||
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= 0.559013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222664 6.058990
|
||
2 0.559004 15.211265
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.874739914234169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.3160 %
|
||
|
||
||T1||/||T2|| : 7.8138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033045 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030172 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057966 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 1.4605 %
|
||
|
||
||T1||/||T2|| : 7.5090
|
||
|
||
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 | 57 | | 0.912776 |
|
||
| 5 3 | 3 1 | 59 | | 0.333303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.046793 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026402
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224413 6.106596
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224408 6.106459
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.209335389956124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.2864 %
|
||
|
||
||T1||/||T2|| : 7.9043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.972362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032887 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029665 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.025103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.769461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2530109760 6.8847788775
|
||
2 0.2705867634 7.3630403797
|
||
3 0.7480006482 20.3541330284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.180732676602972
|
||
@@ 8 2 -109.163156889259881
|
||
@@ 8 3 -108.685743004378551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2356 %
|
||
|
||
Double Excitation Contribution : 2.7644 %
|
||
|
||
||T1||/||T2|| : 5.9308
|
||
|
||
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 | 41 | | -0.686059 |
|
||
| 7 2 | 1 1 | 25 | | 0.686059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006777 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006777 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008525 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008525 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007960 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008023 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011062 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007503 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021497 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013423 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012136 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011183 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007191 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015145 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020800 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013557 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011183 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008889 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012478 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008726 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011062 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007503 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015145 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020800 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013557 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011183 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008889 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021497 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013423 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012136 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011183 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007191 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012478 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008726 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008023 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007960 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008769 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020650 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020650 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008773 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008005 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006780 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009625 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013247 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007691 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013247 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007691 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009130 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009130 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021552 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021552 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008797 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008769 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020650 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007801 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020650 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007801 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013247 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007691 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008773 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008005 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006780 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009625 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013247 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007691 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021552 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009130 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009130 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021552 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008797 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011062 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009797 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011183 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012604 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014810 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007503 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009008 |
|
||
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006665 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006821 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009720 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012478 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008726 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009427 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017174 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011183 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007624 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008042 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011062 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017174 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011183 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007624 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007503 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006821 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009720 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012478 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009797 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011183 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008726 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009427 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014810 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009008 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008042 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012604 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 |
|
||
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.197216
|
||
|
||
Printed all double excitations greater than 0.006651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7441 %
|
||
|
||
Double Excitation Contribution : 4.2559 %
|
||
|
||
||T1||/||T2|| : 4.7431
|
||
|
||
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 | 41 | | 0.682651 |
|
||
| 7 2 | 1 1 | 25 | | 0.682651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064785 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054094 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064785 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.195698
|
||
|
||
Printed all double excitations greater than 0.041259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4894 %
|
||
|
||
Double Excitation Contribution : 13.5106 %
|
||
|
||
||T1||/||T2|| : 2.5301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.645348 |
|
||
| 7 2 | 2 1 | 26 | | 0.645380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.092046 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.092049 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082466 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082469 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.116177 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088269 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088266 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.116173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.185999
|
||
|
||
Printed all double excitations greater than 0.073513
|
||
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= 0.748001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253352 6.894067
|
||
2 0.270944 7.372764
|
||
3 0.748315 20.362676
|
||
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= 0.748315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253348 6.893939
|
||
2 0.270939 7.372629
|
||
3 0.748310 20.362563
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.685433213959712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2342 %
|
||
|
||
Double Excitation Contribution : 2.7658 %
|
||
|
||
||T1||/||T2|| : 5.9292
|
||
|
||
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 | 41 | | -0.686041 |
|
||
| 7 2 | 1 1 | 25 | | 0.686041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006783 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006783 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008532 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008532 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007963 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008025 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011060 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007501 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021521 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013468 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012166 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011182 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007213 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015166 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020837 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013582 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011182 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008908 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012475 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008725 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011060 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007501 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015166 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020837 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013582 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011182 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008908 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021521 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013468 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012166 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011182 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007213 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012475 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008725 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008025 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007963 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008770 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020645 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020645 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008769 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007999 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006781 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009623 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013243 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007693 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013243 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007693 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009131 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009131 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021548 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021548 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008794 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008770 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020645 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007802 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020645 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007802 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013243 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007693 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008769 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007999 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006781 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009623 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013243 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007693 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021548 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009131 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009131 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021548 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008794 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011060 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009840 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011182 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012593 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009067 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014799 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007501 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009005 |
|
||
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006662 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006805 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009697 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012475 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008725 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009416 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017209 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011182 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007645 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008038 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011060 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017209 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011182 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007645 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007501 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006805 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009697 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012475 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009840 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011182 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008725 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009416 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014799 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009005 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008038 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012593 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009067 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 |
|
||
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.197215
|
||
|
||
Printed all double excitations greater than 0.006652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7471 %
|
||
|
||
Double Excitation Contribution : 4.2529 %
|
||
|
||
||T1||/||T2|| : 4.7448
|
||
|
||
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 | 41 | | 0.682642 |
|
||
| 7 2 | 1 1 | 25 | | 0.682642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064625 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054033 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064625 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195701
|
||
|
||
Printed all double excitations greater than 0.041245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5547 %
|
||
|
||
Double Excitation Contribution : 13.4453 %
|
||
|
||
||T1||/||T2|| : 2.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.645579 |
|
||
| 7 2 | 2 1 | 26 | | 0.645608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.091895 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.091898 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082011 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082014 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.115841 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088056 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088052 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.115837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.186070
|
||
|
||
Printed all double excitations greater than 0.073336
|
||
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= 0.270939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259226 7.053897
|
||
2 0.277082 7.539786
|
||
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= 0.277082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259169 7.052359
|
||
2 0.277019 7.538075
|
||
|
||
Converged root to diff. 0.000063 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.156724475134538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2146 %
|
||
|
||
Double Excitation Contribution : 2.7854 %
|
||
|
||
||T1||/||T2|| : 5.9077
|
||
|
||
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 | 41 | | -0.685629 |
|
||
| 7 2 | 1 1 | 25 | | 0.685629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006823 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006823 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008573 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008573 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008027 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011005 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007421 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022141 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014110 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012673 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011145 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007503 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015622 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021316 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014001 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011145 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009145 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012404 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011005 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007421 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015622 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021316 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014001 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011145 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009145 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022141 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014110 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012673 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011145 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007503 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012404 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008027 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008773 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020528 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007795 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020528 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007795 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008683 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007851 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008645 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009591 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013111 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013111 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008326 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008326 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009150 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009150 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021426 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021426 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008754 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008773 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020528 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007795 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020528 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007795 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013111 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008683 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007851 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008645 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009591 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013111 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021426 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008326 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009150 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008326 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009150 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021426 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008754 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011005 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010556 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011145 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012411 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009011 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014671 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007421 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008973 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009201 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012404 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009190 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017762 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011145 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007923 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007947 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011005 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017762 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011145 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007923 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007421 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009201 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012404 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010556 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011145 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009190 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014671 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008973 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007947 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012411 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009011 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197195
|
||
|
||
Printed all double excitations greater than 0.006676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8065 %
|
||
|
||
Double Excitation Contribution : 4.1935 %
|
||
|
||
||T1||/||T2|| : 4.7798
|
||
|
||
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 | 41 | | 0.682525 |
|
||
| 7 2 | 1 1 | 25 | | 0.682525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061774 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053019 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061774 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195762
|
||
|
||
Printed all double excitations greater than 0.040956
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.259169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259339 7.056960
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.259339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259337 7.056918
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.174406688505570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2144 %
|
||
|
||
Double Excitation Contribution : 2.7856 %
|
||
|
||
||T1||/||T2|| : 5.9075
|
||
|
||
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 | 41 | | -0.685625 |
|
||
| 7 2 | 1 1 | 25 | | 0.685625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006824 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006824 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008575 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008575 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008028 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011004 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007420 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022149 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014120 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012682 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011144 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007510 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015627 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021323 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014009 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011144 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009151 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012403 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011004 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007420 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015627 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021323 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014009 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011144 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009151 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022149 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014120 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012682 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011144 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007510 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012403 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008028 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008774 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020525 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007794 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020525 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007794 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008681 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007849 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008644 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009590 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013108 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013108 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008325 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008325 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009149 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009149 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021424 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021424 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008753 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008774 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020525 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007794 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020525 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007794 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013108 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008681 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007849 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008644 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009590 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013108 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021424 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008325 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009149 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008325 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009149 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021424 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008753 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011004 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010566 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011144 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012405 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009010 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014666 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007420 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008971 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009195 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012403 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009187 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007382 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017770 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011144 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007929 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007946 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011004 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017770 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011144 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007929 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007420 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009195 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012403 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010566 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011144 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009187 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014666 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008971 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007946 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012405 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009010 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197195
|
||
|
||
Printed all double excitations greater than 0.006676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.765541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2157317704 5.8703600910
|
||
2 0.2449034987 6.6641631978
|
||
3 0.6808506356 18.5268882354
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.218011882196947
|
||
@@ 8 2 -109.188840153901722
|
||
@@ 8 3 -108.752893016993241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1165 % / 0.6038 %
|
||
|
||
||T1||/||T2|| : 11.7397
|
||
|
||
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 | 41 | | 0.689902 |
|
||
| 7 2 | 1 1 | 25 | | 0.689902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003510 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003464 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003510 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003464 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003569 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003569 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004513 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004513 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005820 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004205 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005760 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006146 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011419 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008225 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007100 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004071 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005616 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011419 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004437 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008225 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004613 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007100 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004071 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005760 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006146 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005820 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004205 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010625 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004006 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005520 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004024 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003858 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003898 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004184 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004907 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006554 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003806 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004575 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004435 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003742 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010701 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003933 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004144 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004878 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004157 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003456 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003783 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005619 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003940 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011222 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003496 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004614 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010663 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007026 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004143 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004024 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003858 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010625 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004006 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005520 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006554 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003806 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003898 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004184 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004907 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004575 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004435 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003742 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010663 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004144 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004157 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004878 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003456 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007026 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010701 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003933 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003783 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005619 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003940 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011222 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003496 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004614 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004143 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004996 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005654 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004390 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005772 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003570 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007082 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003705 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004350 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004544 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006322 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004356 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004749 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005635 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005731 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004077 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004996 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005654 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005635 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005731 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003705 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004544 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006322 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005616 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004437 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004390 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004613 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005772 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004356 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007082 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004350 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004077 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 1.0957 %
|
||
|
||
||T1||/||T2|| : 8.9338
|
||
|
||
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 | 41 | | -0.690970 |
|
||
| 7 2 | 1 1 | 25 | | 0.690970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033371 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027525 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033371 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7761 % / 96.3578 %
|
||
|
||
||T1||/||T2|| : 0.1718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | -0.077068 |
|
||
| 6 3 | 2 1 | 42 | | -0.036402 |
|
||
| 7 2 | 2 1 | 26 | | -0.036403 |
|
||
| 8 1 | 1 3 | 17 | | 0.129763 |
|
||
| 8 1 | 2 3 | 18 | | 0.048700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.668251 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.668251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.033859
|
||
|
||
|
||
Printed all double excitations greater than 0.197113
|
||
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= 0.680851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216711 5.897009
|
||
2 0.246112 6.697036
|
||
3 0.683987 18.612242
|
||
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= 0.683987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216679 5.896126
|
||
2 0.246074 6.696015
|
||
3 0.683875 18.609177
|
||
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= 0.683875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216680 5.896157
|
||
2 0.246075 6.696052
|
||
3 0.683879 18.609282
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.749865096135039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.6034 %
|
||
|
||
||T1||/||T2|| : 11.7481
|
||
|
||
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 | 41 | | 0.689829 |
|
||
| 7 2 | 1 1 | 25 | | 0.689829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003516 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003469 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003516 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003469 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003572 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003572 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004516 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004516 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005812 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004204 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005802 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006197 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004570 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011427 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008260 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007125 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004089 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005555 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011427 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004413 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008260 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004581 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007125 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004089 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005802 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006197 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004570 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005812 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004204 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010606 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004005 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005518 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004025 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003855 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004640 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003886 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004182 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004905 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006536 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003807 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004562 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004418 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003741 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010666 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003924 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004147 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004882 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004154 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003454 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003735 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005592 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003887 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011192 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003489 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004606 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010643 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007022 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004139 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004025 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003855 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010606 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004005 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005518 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006536 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003807 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004640 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003886 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004182 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004905 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004562 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004418 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003741 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010643 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004147 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004154 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004882 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003454 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007022 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010666 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003924 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003735 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005592 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003887 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011192 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003489 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004606 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004139 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004988 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005646 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004438 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003554 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007056 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003696 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004340 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004504 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006312 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004354 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004728 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003650 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005551 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005777 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004066 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004988 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005646 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005551 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005777 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003696 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004504 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006312 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005555 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004413 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004438 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004581 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004354 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004728 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007056 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004340 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004066 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003554 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 1.0889 %
|
||
|
||
||T1||/||T2|| : 8.9609
|
||
|
||
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 | 41 | | -0.690923 |
|
||
| 7 2 | 1 1 | 25 | | 0.690923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032992 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027400 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032992 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198766
|
||
|
||
|
||
Printed all double excitations greater than 0.022181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7696 % / 96.2978 %
|
||
|
||
||T1||/||T2|| : 0.1738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | -0.078287 |
|
||
| 6 3 | 2 1 | 42 | | -0.037685 |
|
||
| 7 2 | 2 1 | 26 | | -0.037685 |
|
||
| 8 1 | 1 3 | 17 | | 0.130787 |
|
||
| 8 1 | 2 3 | 18 | | 0.048806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.667957 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.667957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.034249
|
||
|
||
|
||
Printed all double excitations greater than 0.197046
|
||
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= 0.246075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220562 6.001790
|
||
2 0.250872 6.826571
|
||
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= 0.250872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220530 6.000923
|
||
2 0.250835 6.825561
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.182908893071939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.6001 %
|
||
|
||
||T1||/||T2|| : 11.7936
|
||
|
||
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 | 41 | | 0.689549 |
|
||
| 7 2 | 1 1 | 25 | | 0.689549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003540 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003491 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003540 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003491 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003581 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003581 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004523 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004523 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005778 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004197 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005952 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006365 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004679 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008365 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007204 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004147 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005301 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004321 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008365 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004447 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007204 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004147 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005952 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006365 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004679 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005778 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004197 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010522 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005506 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004022 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003841 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004599 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003828 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004890 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006454 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003808 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004496 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004341 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010512 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003881 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004152 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004891 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004137 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003539 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005485 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003676 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011057 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003455 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004567 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010555 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007005 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004119 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004022 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003841 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010522 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005506 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006454 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003808 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004599 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003828 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004890 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004496 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004341 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010555 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004152 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004137 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004891 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007005 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010512 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003881 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003539 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005485 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003676 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011057 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003455 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004567 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004119 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004953 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005606 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004600 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003492 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006950 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003652 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004301 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004343 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006266 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004344 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004631 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003630 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005218 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005927 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004016 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004953 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005606 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005218 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005927 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003652 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004343 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006266 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005301 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004321 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004600 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004447 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004344 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004631 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006950 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004301 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004016 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003492 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1386 % / 1.0611 %
|
||
|
||
||T1||/||T2|| : 9.0750
|
||
|
||
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 | 41 | | -0.690753 |
|
||
| 7 2 | 1 1 | 25 | | 0.690753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031529 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026882 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031529 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021906
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220743 6.006724
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220742 6.006686
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.213001983896007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1136 % / 0.5999 %
|
||
|
||
||T1||/||T2|| : 11.7963
|
||
|
||
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 | 41 | | 0.689540 |
|
||
| 7 2 | 1 1 | 25 | | 0.689540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003541 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003492 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003541 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003492 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003582 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003582 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004524 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004524 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005776 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004196 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005958 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006371 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004684 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008368 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007207 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004150 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005286 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004319 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008368 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004440 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007207 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004150 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005958 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006371 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004684 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005776 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004196 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010519 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005505 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004021 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003840 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003825 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004889 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006450 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003809 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004492 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004338 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010506 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003879 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004153 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004892 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004135 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003442 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003532 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005481 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003668 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011052 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003453 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004565 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010552 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007004 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004118 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004021 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003840 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010519 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005505 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006450 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003809 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003825 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004889 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004492 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004338 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010552 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004153 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004135 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004892 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003442 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007004 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010506 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003879 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003532 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005481 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003668 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011052 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003453 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004565 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004118 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004951 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005605 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003488 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003650 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004336 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006264 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004343 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004625 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003628 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005202 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005932 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004013 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004951 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005605 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005202 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005932 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003650 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004336 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006264 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005286 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004319 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004440 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004343 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004625 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004013 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003488 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003379
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
Total MP2 energy: -109.4268561876
|
||
Total CC2 energy: -109.4421643075
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5595001 | 15.22477 | 122796.085 | 93.64 |
|
||
| ^1Ag | 2 | 0.6665838 | 18.13867 | 146298.224 | 96.31 |
|
||
| ^1Ag | 3 | 0.6679412 | 18.17561 | 146596.158 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5302409 | 14.42859 | 116374.430 | 97.90 |
|
||
| ^3Ag | 2 | 0.6456081 | 17.56789 | 141694.607 | 98.84 |
|
||
| ^3Ag | 3 | 0.6610352 | 17.98768 | 145080.463 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 |
|
||
| ^1B3u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 |
|
||
| ^1B3u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 |
|
||
| ^3B3u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 |
|
||
| ^3B3u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 |
|
||
| ^1B2u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 |
|
||
| ^1B2u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 |
|
||
| ^3B2u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 |
|
||
| ^3B2u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6665837 | 18.13866 | 146298.205 | 95.60 |
|
||
| ^1B1g | 2 | 0.6721868 | 18.29113 | 147527.950 | 95.97 |
|
||
| ^1B1g | 3 | 0.9616649 | 26.16823 | 211061.045 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6610365 | 17.98772 | 145080.733 | 98.85 |
|
||
| ^3B1g | 2 | 0.6723819 | 18.29644 | 147570.761 | 98.70 |
|
||
| ^3B1g | 3 | 0.9588517 | 26.09168 | 210443.614 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3134305 | 8.52888 | 68790.044 | 97.46 |
|
||
| ^1B1u | 2 | 0.4784521 | 13.01935 | 105008.107 | 96.91 |
|
||
| ^1B1u | 3 | 0.5680999 | 15.45878 | 124683.510 | 93.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2097567 | 5.70777 | 46036.283 | 99.44 |
|
||
| ^3B1u | 2 | 0.2515591 | 6.84527 | 55210.848 | 99.40 |
|
||
| ^3B1u | 3 | 0.5437648 | 14.79659 | 119342.579 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 |
|
||
| ^1B2g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 |
|
||
| ^1B2g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 |
|
||
| ^3B2g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 |
|
||
| ^3B2g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 |
|
||
| ^1B3g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 |
|
||
| ^1B3g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 |
|
||
| ^3B3g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 |
|
||
| ^3B3g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2897095 | 7.88340 | 63583.889 | 97.86 |
|
||
| ^1Au | 2 | 0.3134305 | 8.52888 | 68790.049 | 97.46 |
|
||
| ^1Au | 3 | 0.7923387 | 21.56063 | 173898.248 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2515581 | 6.84524 | 55210.628 | 99.40 |
|
||
| ^3Au | 2 | 0.2881345 | 7.84054 | 63238.214 | 99.22 |
|
||
| ^3Au | 3 | 0.7867537 | 21.40866 | 172672.467 | 98.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8826641711
|
||
2 ^1Ag -108.7755805469
|
||
3 ^1Ag -108.7742230595
|
||
1 ^3Ag -108.9119233831
|
||
2 ^3Ag -108.7965561698
|
||
3 ^3Ag -108.7811290729
|
||
1 ^1B3u -108.9619598124
|
||
2 ^1B3u -108.8493216993
|
||
3 ^1B3u -108.8123567520
|
||
1 ^3B3u -109.0463434482
|
||
2 ^3B3u -108.8685475314
|
||
3 ^3B3u -108.8163124593
|
||
1 ^1B2u -108.9619598124
|
||
2 ^1B2u -108.8493216993
|
||
3 ^1B2u -108.8123567520
|
||
1 ^3B2u -109.0463434482
|
||
2 ^3B2u -108.8685475314
|
||
3 ^3B2u -108.8163124593
|
||
1 ^1B1g -108.7755806319
|
||
2 ^1B1g -108.7699774996
|
||
3 ^1B1g -108.4804994190
|
||
1 ^3B1g -108.7811278424
|
||
2 ^3B1g -108.7697824414
|
||
3 ^3B1g -108.4833126403
|
||
1 ^1B1u -109.1287338028
|
||
2 ^1B1u -108.9637121620
|
||
3 ^1B1u -108.8740644311
|
||
1 ^3B1u -109.2324075650
|
||
2 ^3B1u -109.1906051728
|
||
3 ^3B1u -108.8983995026
|
||
1 ^1B2g -109.1651108005
|
||
2 ^1B2g -108.8246423357
|
||
3 ^1B2g -108.7015150471
|
||
1 ^3B2g -109.2049023796
|
||
2 ^3B2g -108.8470127463
|
||
3 ^3B2g -108.7105582897
|
||
1 ^1B3g -109.1651108005
|
||
2 ^1B3g -108.8246423357
|
||
3 ^1B3g -108.7015150471
|
||
1 ^3B3g -109.2049023796
|
||
2 ^3B3g -108.8470127463
|
||
3 ^3B3g -108.7105582897
|
||
1 ^1Au -109.1524547896
|
||
2 ^1Au -109.1287337803
|
||
3 ^1Au -108.6498255842
|
||
1 ^3Au -109.1906061766
|
||
2 ^3Au -109.1540297989
|
||
3 ^3Au -108.6554106505
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
Total RSTAR energy: -109.4421643075
|
||
Total CCSD energy: -109.4020527403
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5419835 | 14.74812 | 118951.620 | 6.80 |
|
||
| ^1Ag | 2 | 0.5716895 | 15.55646 | 125471.349 | 90.96 |
|
||
| ^1Ag | 3 | 0.6279877 | 17.08841 | 137827.368 | 83.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5399517 | 14.69283 | 118505.692 | 98.38 |
|
||
| ^3Ag | 2 | 0.5426192 | 14.76542 | 119091.137 | 2.21 |
|
||
| ^3Ag | 3 | 0.6266254 | 17.05134 | 137528.380 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 |
|
||
| ^1B3u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 |
|
||
| ^1B3u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 |
|
||
| ^3B3u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 |
|
||
| ^3B3u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 |
|
||
| ^1B2u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 |
|
||
| ^1B2u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 |
|
||
| ^3B2u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 |
|
||
| ^3B2u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6056124 | 16.47955 | 132916.567 | 0.03 |
|
||
| ^1B1g | 2 | 0.6279882 | 17.08843 | 137827.471 | 75.55 |
|
||
| ^1B1g | 3 | 0.6435463 | 17.51179 | 141242.093 | 86.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5426190 | 14.76541 | 119091.108 | 2.21 |
|
||
| ^3B1g | 2 | 0.5987782 | 16.29358 | 131416.622 | 21.66 |
|
||
| ^3B1g | 3 | 0.6365764 | 17.32213 | 139712.377 | 97.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2840606 | 7.72968 | 62344.096 | 96.09 |
|
||
| ^1B1u | 2 | 0.4753232 | 12.93420 | 104321.378 | 96.33 |
|
||
| ^1B1u | 3 | 0.5817534 | 15.83032 | 127680.111 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1719495 | 4.67898 | 37738.558 | 99.41 |
|
||
| ^3B1u | 2 | 0.2217277 | 6.03352 | 48663.598 | 99.34 |
|
||
| ^3B1u | 3 | 0.5505155 | 14.98029 | 120824.192 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 |
|
||
| ^1B2g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 |
|
||
| ^1B2g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 |
|
||
| ^3B2g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 |
|
||
| ^3B2g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 |
|
||
| ^1B3g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 |
|
||
| ^1B3g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 |
|
||
| ^3B3g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 |
|
||
| ^3B3g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2646185 | 7.20063 | 58077.038 | 97.24 |
|
||
| ^1Au | 2 | 0.2840608 | 7.72969 | 62344.134 | 96.09 |
|
||
| ^1Au | 3 | 0.7694612 | 20.93811 | 168877.221 | 91.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2217271 | 6.03350 | 48663.480 | 99.34 |
|
||
| ^3Au | 2 | 0.2569071 | 6.99080 | 56384.597 | 98.95 |
|
||
| ^3Au | 3 | 0.7655409 | 20.83143 | 168016.809 | 97.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8600692749
|
||
2 ^1Ag -108.8303632041
|
||
3 ^1Ag -108.7740650412
|
||
1 ^3Ag -108.8621010752
|
||
2 ^3Ag -108.8594335883
|
||
3 ^3Ag -108.7754273286
|
||
1 ^1B3u -108.9412771637
|
||
2 ^1B3u -108.8267079356
|
||
3 ^1B3u -108.7664696065
|
||
1 ^3B3u -109.0137420323
|
||
2 ^3B3u -108.8456284422
|
||
3 ^3B3u -108.8238169677
|
||
1 ^1B2u -108.9412771637
|
||
2 ^1B2u -108.8267079356
|
||
3 ^1B2u -108.7664696065
|
||
1 ^3B2u -109.0137420323
|
||
2 ^3B2u -108.8456284422
|
||
3 ^3B2u -108.8238169677
|
||
1 ^1B1g -108.7964402961
|
||
2 ^1B1g -108.7740645692
|
||
3 ^1B1g -108.7585064050
|
||
1 ^3B1g -108.8594337208
|
||
2 ^3B1g -108.8032745453
|
||
3 ^3B1g -108.7654763078
|
||
1 ^1B1u -109.1179921355
|
||
2 ^1B1u -108.9267295653
|
||
3 ^1B1u -108.8202993448
|
||
1 ^3B1u -109.2301032144
|
||
2 ^3B1u -109.1803250704
|
||
3 ^3B1u -108.8515372113
|
||
1 ^1B2g -109.1301698651
|
||
2 ^1B2g -108.8039736025
|
||
3 ^1B2g -108.6534296364
|
||
1 ^3B2g -109.1752355425
|
||
2 ^3B2g -108.8280256229
|
||
3 ^3B2g -108.6806613327
|
||
1 ^1B3g -109.1301698651
|
||
2 ^1B3g -108.8039736025
|
||
3 ^1B3g -108.6534296364
|
||
1 ^3B3g -109.1752355425
|
||
2 ^3B3g -108.8280256229
|
||
3 ^3B3g -108.6806613327
|
||
1 ^1Au -109.1374342819
|
||
2 ^1Au -109.1179919629
|
||
3 ^1Au -108.6325914990
|
||
1 ^3Au -109.1803256086
|
||
2 ^3Au -109.1451456095
|
||
3 ^3Au -108.6365118245
|
||
|
||
|
||
Total SCF energy: -108.8987249144
|
||
Total RSTAR energy: -109.4020527403
|
||
Total CC3 energy: -109.4337436526
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4515909 | 12.28841 | 99112.745 | 1.97 |
|
||
| ^1Ag | 2 | 0.5591886 | 15.21630 | 122727.711 | 86.95 |
|
||
| ^1Ag | 3 | 0.5663661 | 15.41160 | 124302.983 | 3.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4542664 | 12.36122 | 99699.952 | 0.78 |
|
||
| ^3Ag | 2 | 0.5309266 | 14.44725 | 116524.914 | 97.90 |
|
||
| ^3Ag | 3 | 0.6032150 | 16.41432 | 132390.396 | 85.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 |
|
||
| ^1B3u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 |
|
||
| ^1B3u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 |
|
||
| ^3B3u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 |
|
||
| ^3B3u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 |
|
||
| ^1B2u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 |
|
||
| ^1B2u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 |
|
||
| ^3B2u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 |
|
||
| ^3B2u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5187851 | 14.11686 | 113860.159 | 0.03 |
|
||
| ^1B1g | 2 | 0.5663657 | 15.41160 | 124302.905 | 1.82 |
|
||
| ^1B1g | 3 | 0.5852552 | 15.92560 | 128448.660 | 16.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4542662 | 12.36121 | 99699.907 | 0.78 |
|
||
| ^3B1g | 2 | 0.5047633 | 13.73531 | 110782.748 | 3.19 |
|
||
| ^3B1g | 3 | 0.5515396 | 15.00816 | 121048.944 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2770206 | 7.53811 | 60798.999 | 95.81 |
|
||
| ^1B1u | 2 | 0.4321107 | 11.75833 | 94837.345 | 96.14 |
|
||
| ^1B1u | 3 | 0.5704984 | 15.52405 | 125209.920 | 92.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1748130 | 4.75690 | 38367.009 | 99.33 |
|
||
| ^3B1u | 2 | 0.2207422 | 6.00670 | 48447.311 | 99.29 |
|
||
| ^3B1u | 3 | 0.5414054 | 14.73239 | 118824.754 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 |
|
||
| ^1B2g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 |
|
||
| ^1B2g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 |
|
||
| ^3B2g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 |
|
||
| ^3B2g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 |
|
||
| ^1B3g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 |
|
||
| ^1B3g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 |
|
||
| ^3B3g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 |
|
||
| ^3B3g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2593370 | 7.05692 | 56917.884 | 97.21 |
|
||
| ^1Au | 2 | 0.2770192 | 7.53808 | 60798.681 | 95.81 |
|
||
| ^1Au | 3 | 0.7483104 | 20.36256 | 164235.156 | 86.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2207417 | 6.00669 | 48447.196 | 99.29 |
|
||
| ^3Au | 2 | 0.2508348 | 6.82556 | 55051.866 | 98.80 |
|
||
| ^3Au | 3 | 0.6838786 | 18.60928 | 150093.993 | 2.93 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9821527531
|
||
2 ^1Ag -108.8745550508
|
||
3 ^1Ag -108.8673775854
|
||
1 ^3Ag -108.9794772402
|
||
2 ^3Ag -108.9028170751
|
||
3 ^3Ag -108.8305286172
|
||
1 ^1B3u -109.0025541490
|
||
2 ^1B3u -108.8773013432
|
||
3 ^1B3u -108.8728755098
|
||
1 ^3B3u -109.0514673029
|
||
2 ^3B3u -108.9630942281
|
||
3 ^3B3u -108.9129974906
|
||
1 ^1B2u -109.0025541490
|
||
2 ^1B2u -108.8773013432
|
||
3 ^1B2u -108.8728755098
|
||
1 ^3B2u -109.0514673029
|
||
2 ^3B2u -108.9630942281
|
||
3 ^3B2u -108.9129974906
|
||
1 ^1B1g -108.9149585907
|
||
2 ^1B1g -108.8673779392
|
||
3 ^1B1g -108.8484884898
|
||
1 ^3B1g -108.9794774462
|
||
2 ^3B1g -108.9289803083
|
||
3 ^3B1g -108.8822040765
|
||
1 ^1B1u -109.1567230275
|
||
2 ^1B1u -109.0016329084
|
||
3 ^1B1u -108.8632452726
|
||
1 ^3B1u -109.2589306970
|
||
2 ^3B1u -109.2130014583
|
||
3 ^3B1u -108.8923382341
|
||
1 ^1B2g -109.1653347191
|
||
2 ^1B2g -108.8537489801
|
||
3 ^1B2g -108.7424786322
|
||
1 ^3B2g -109.2093353900
|
||
2 ^3B2g -108.8747399142
|
||
3 ^3B2g -108.7833482821
|
||
1 ^1B3g -109.1653347191
|
||
2 ^1B3g -108.8537489801
|
||
3 ^1B3g -108.7424786322
|
||
1 ^3B3g -109.2093353900
|
||
2 ^3B3g -108.8747399142
|
||
3 ^3B3g -108.7833482821
|
||
1 ^1Au -109.1744066885
|
||
2 ^1Au -109.1567244751
|
||
3 ^1Au -108.6854332140
|
||
1 ^3Au -109.2130019839
|
||
2 ^3Au -109.1829088931
|
||
3 ^3Au -108.7498650961
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 135093.368 35217.065
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 19:09:20 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 37 hours 31 minutes 36 seconds
|
||
Total wall time used in DALTON: 9 hours 46 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 19:09:20 2020
|
||
Host name : nazare021.cluster
|