20541 lines
1023 KiB
Plaintext
20541 lines
1023 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) : Fri Jan 24 18:36:37 2020
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Host name : nazare051.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 1.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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 0.95000000 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
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
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||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
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
|
||
--------------------
|
||
|
||
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]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
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: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.077874 0.000000 1.000000 0.000000
|
||
IC 7.077874 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71402.65 MHz ( 2.381736 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.789473684211 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
|
||
|
||
|
||
Time used in DERHAM is 0.11 seconds
|
||
|
||
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 3.52 seconds
|
||
Total CPU time used in HERMIT: 3.78 seconds
|
||
Total wall time used in HERMIT: 1.27 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
|
||
-15.723382 -1.394222 -0.453891
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.705435 -0.804733 -0.195938
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.350380
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.350380
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.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 0.19 seconds
|
||
WALL time used in FORMSUP is 0.19 seconds
|
||
@ 1 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005070
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.987318
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995582
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995004
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995240
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995228
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995233
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995232
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508
|
||
0.76704591 1.08020397 1.24254901 1.65188132 2.53341688
|
||
2.65054054 3.02431699 3.04787902 3.41466137 4.85349150
|
||
6.66247433 6.87909462 7.11492197 7.24719005 8.71994659
|
||
8.82518509 9.01753523 9.05775951
|
||
|
||
2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
|
||
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
|
||
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
|
||
25.92545109
|
||
|
||
3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
|
||
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
|
||
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
|
||
25.92545109
|
||
|
||
4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005
|
||
8.82518509 9.01753523 10.45525714
|
||
|
||
5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659
|
||
1.15116921 1.33106612 1.72106335 2.64473694 3.08076813
|
||
3.34336097 3.56764713 3.85326105 4.65535127 6.33760040
|
||
7.10682244 7.43569623 8.42923054 8.89840218 9.55008161
|
||
9.58998262 10.85451801
|
||
|
||
6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
|
||
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
|
||
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
|
||
26.91474335
|
||
|
||
7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
|
||
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
|
||
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
|
||
26.91474335
|
||
|
||
8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054
|
||
9.58998262 10.85451801 12.36275779
|
||
|
||
E(LUMO) : 0.19487563 au (symmetry 7)
|
||
- E(HOMO) : -0.64187438 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.83675001 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.501 0.271
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.980164507243
|
||
@ Nuclear repulsion: 25.789473684211
|
||
@ Electronic energy: -134.769638191453
|
||
|
||
@ Final gradient norm: 0.000000850486
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 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 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506
|
||
2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438
|
||
3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252
|
||
4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816
|
||
5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492
|
||
6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175
|
||
7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461
|
||
8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846
|
||
9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501
|
||
10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678
|
||
11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678
|
||
12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109
|
||
13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883
|
||
14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883
|
||
15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655
|
||
16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932
|
||
17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932
|
||
18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859
|
||
19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044
|
||
20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044
|
||
21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022
|
||
22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911
|
||
23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911
|
||
24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734
|
||
25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253
|
||
26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505
|
||
27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211
|
||
28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253
|
||
29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211
|
||
30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695
|
||
2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841
|
||
3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333
|
||
4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517
|
||
5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596
|
||
6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382
|
||
7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025
|
||
8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163
|
||
9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181
|
||
10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300
|
||
11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300
|
||
12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921
|
||
13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655
|
||
14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655
|
||
15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884
|
||
16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321
|
||
17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321
|
||
18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535
|
||
19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273
|
||
20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273
|
||
21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142
|
||
22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652
|
||
23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652
|
||
24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753
|
||
25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342
|
||
26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684
|
||
27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052
|
||
28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342
|
||
29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052
|
||
30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961
|
||
2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131
|
||
3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043
|
||
4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815
|
||
5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183
|
||
6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472
|
||
7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766
|
||
8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
|
||
9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
|
||
10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
|
||
11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
|
||
12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
|
||
13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750
|
||
14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
|
||
15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
|
||
16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.2225 -0.0000 -0.8961 -3.3921
|
||
2 N :px 0.6346 0.0000 0.5143 0.5842
|
||
3 N :px -0.8492 0.0000 -0.6083 4.3161
|
||
4 N :px -0.0709 0.0000 0.2958 0.6563
|
||
5 N :dxz 0.0976 0.0000 -1.3251 0.9184
|
||
6 N :dxz -0.7746 -0.0000 5.4021 -4.0461
|
||
7 N :dxz 0.6580 0.0000 -0.6281 0.5316
|
||
8 N :fxxx -0.0087 0.0154 -0.0244 0.0746
|
||
9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746
|
||
10 N :fxzz 0.0811 -0.0000 0.1258 0.3763
|
||
11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354
|
||
12 N :fxyy 0.2998 0.0766 0.1205 -0.3354
|
||
13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064
|
||
14 N :g500 0.0316 -0.1266 -0.4267 0.3568
|
||
15 N :g500 0.0316 0.3798 -0.4267 0.3568
|
||
16 N :g500 0.0501 0.0000 -0.6847 0.4858
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961
|
||
2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131
|
||
3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043
|
||
4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815
|
||
5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183
|
||
6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472
|
||
7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766
|
||
8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
|
||
9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
|
||
10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
|
||
11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
|
||
12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
|
||
13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750
|
||
14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
|
||
15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
|
||
16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.2225 -0.0000 -0.8961 -3.3921
|
||
2 N :py 0.6346 0.0000 0.5143 0.5842
|
||
3 N :py -0.8492 0.0000 -0.6083 4.3161
|
||
4 N :py -0.0709 0.0000 0.2958 0.6563
|
||
5 N :dyz 0.0976 0.0000 -1.3251 0.9184
|
||
6 N :dyz -0.7746 -0.0000 5.4021 -4.0461
|
||
7 N :dyz 0.6580 0.0000 -0.6281 0.5316
|
||
8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746
|
||
9 N :fyyy -0.0087 0.0154 -0.0244 0.0746
|
||
10 N :fyzz 0.0811 -0.0000 0.1258 0.3763
|
||
11 N :fxxy 0.2998 0.0766 0.1205 -0.3354
|
||
12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354
|
||
13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064
|
||
14 N :g500 0.0316 0.3798 -0.4267 0.3568
|
||
15 N :g500 0.0316 -0.1266 -0.4267 0.3568
|
||
16 N :g500 0.0501 0.0000 -0.6847 0.4858
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700
|
||
2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546
|
||
3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234
|
||
4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688
|
||
5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666
|
||
6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484
|
||
7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484
|
||
8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.0393
|
||
2 N :dxy 12.9014
|
||
3 N :dxy -0.6524
|
||
4 N :fxyz -0.0778
|
||
5 N :fxyz 0.0643
|
||
6 N :g500 -1.4480
|
||
7 N :g500 -1.4480
|
||
8 N :g500 -1.4147
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281
|
||
2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792
|
||
3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135
|
||
4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964
|
||
5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147
|
||
6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970
|
||
7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620
|
||
8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861
|
||
9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478
|
||
10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539
|
||
11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539
|
||
12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122
|
||
13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671
|
||
14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671
|
||
15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813
|
||
16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221
|
||
17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221
|
||
18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533
|
||
19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349
|
||
20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349
|
||
21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227
|
||
22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477
|
||
23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477
|
||
24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937
|
||
25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178
|
||
26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355
|
||
27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135
|
||
28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178
|
||
29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135
|
||
30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538
|
||
2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430
|
||
3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212
|
||
4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524
|
||
5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439
|
||
6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653
|
||
7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125
|
||
8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730
|
||
9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253
|
||
10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043
|
||
11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043
|
||
12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878
|
||
13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431
|
||
14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431
|
||
15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659
|
||
16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784
|
||
17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784
|
||
18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132
|
||
19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148
|
||
20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148
|
||
21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287
|
||
22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343
|
||
23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343
|
||
24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285
|
||
25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044
|
||
26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087
|
||
27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155
|
||
28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044
|
||
29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155
|
||
30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
|
||
2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101
|
||
3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602
|
||
4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858
|
||
5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
|
||
6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
|
||
7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215
|
||
8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
|
||
9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
|
||
10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
|
||
11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
|
||
12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
|
||
13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508
|
||
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
|
||
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
|
||
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.3186 -1.8704 -0.0000
|
||
2 N :px -0.7371 -0.1881 -0.0000
|
||
3 N :px -1.2009 0.8919 0.0000
|
||
4 N :px -0.7887 -0.1684 -0.0000
|
||
5 N :dxz 0.3310 0.2524 0.0000
|
||
6 N :dxz 0.4468 -0.0865 0.0000
|
||
7 N :dxz 2.2421 1.3938 -0.0000
|
||
8 N :fxxx -0.0267 0.0048 0.0177
|
||
9 N :fxyy -0.0267 0.0048 -0.0531
|
||
10 N :fxzz -0.0253 -0.0981 -0.0000
|
||
11 N :fxxx -0.1419 -0.1931 -0.0612
|
||
12 N :fxyy -0.1419 -0.1931 0.1837
|
||
13 N :fxzz -1.5227 -1.0805 -0.0000
|
||
14 N :g500 0.1863 -0.0299 0.1820
|
||
15 N :g500 0.1863 -0.0299 -0.5459
|
||
16 N :g500 0.2571 0.4977 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
|
||
2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101
|
||
3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602
|
||
4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858
|
||
5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
|
||
6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
|
||
7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215
|
||
8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
|
||
9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
|
||
10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
|
||
11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
|
||
12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
|
||
13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508
|
||
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
|
||
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
|
||
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.3186 -1.8704 -0.0000
|
||
2 N :py -0.7371 -0.1881 -0.0000
|
||
3 N :py -1.2009 0.8919 0.0000
|
||
4 N :py -0.7887 -0.1684 0.0000
|
||
5 N :dyz 0.3310 0.2524 -0.0000
|
||
6 N :dyz 0.4468 -0.0865 0.0000
|
||
7 N :dyz 2.2421 1.3938 -0.0000
|
||
8 N :fxxy -0.0267 0.0048 -0.0531
|
||
9 N :fyyy -0.0267 0.0048 0.0177
|
||
10 N :fyzz -0.0253 -0.0981 -0.0000
|
||
11 N :fxxy -0.1419 -0.1931 0.1837
|
||
12 N :fyyy -0.1419 -0.1931 -0.0612
|
||
13 N :fyzz -1.5227 -1.0805 -0.0000
|
||
14 N :g500 0.1863 -0.0299 -0.5459
|
||
15 N :g500 0.1863 -0.0299 0.1820
|
||
16 N :g500 0.2571 0.4977 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718
|
||
2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880
|
||
3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528
|
||
4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003
|
||
5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837
|
||
6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307
|
||
7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307
|
||
8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.7078
|
||
2 N :dxy 18.7162
|
||
3 N :dxy -1.1186
|
||
4 N :fxyz -0.0414
|
||
5 N :fxyz -0.7488
|
||
6 N :g500 -1.9917
|
||
7 N :g500 -1.9917
|
||
8 N :g500 -1.6212
|
||
|
||
Total CPU time used in SIRIUS : 0.52 seconds
|
||
Total wall time used in SIRIUS : 0.28 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.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 : -109.4356286812641628
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4354177774892634
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4400705087484198
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4407702057030463
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4406979005415934
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4406945867819445
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4406969763865476
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4406968751145683
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4406968138711846
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4406968139802103
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.440696813980
|
||
Final 2-norm of the CC vector function: 5.08849217D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total MP2 energy: -109.4356286813
|
||
|
||
Total CC2 energy: -109.4406968140
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5979646197 16.2714450095
|
||
2 0.6857630096 18.6605607307
|
||
3 0.7143944195 19.4396610265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.842732194322849
|
||
@@ 1 2 -108.754933804399343
|
||
@@ 1 3 -108.726302394477514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8469 %
|
||
|
||
Double Excitation Contribution : 5.1531 %
|
||
|
||
||T1||/||T2|| : 4.2902
|
||
|
||
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 | | 0.957144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.050781 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090001 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049576 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090001 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194779
|
||
|
||
Printed all double excitations greater than 0.045401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1584 %
|
||
|
||
Double Excitation Contribution : 3.8416 %
|
||
|
||
||T1||/||T2|| : 5.0031
|
||
|
||
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 | | 0.712038 |
|
||
| 2 2 | 1 1 | 82 | | -0.301045 |
|
||
| 3 3 | 1 1 | 97 | | -0.301045 |
|
||
| 5 5 | 1 2 | 140 | | 0.502622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047940 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.044151 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.052666 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.052666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196121
|
||
|
||
Printed all double excitations greater than 0.039200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8106 %
|
||
|
||
Double Excitation Contribution : 7.1894 %
|
||
|
||
||T1||/||T2|| : 3.5930
|
||
|
||
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 | | 0.575994 |
|
||
| 5 5 | 1 2 | 140 | | -0.762396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.103104 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.103104 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.072463 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.072463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.192677
|
||
|
||
Printed all double excitations greater than 0.053626
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5559904503 15.1292697612
|
||
2 0.6610850597 17.9890395555
|
||
3 0.6969854740 18.9659395212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.884706363641499
|
||
@@ 1 2 -108.779611754260856
|
||
@@ 1 3 -108.743711340001894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4904 % / 0.9478 %
|
||
|
||
||T1||/||T2|| : 8.2785
|
||
|
||
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 | | 0.960500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.029274 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.029274 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040461 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3777 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 8.7342
|
||
|
||
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 | | -0.746322 |
|
||
| 5 5 | 1 2 | 140 | | -0.627537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.023051 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.023051 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.024867 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.024867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4673 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 8.6675
|
||
|
||
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 | | -0.371725 |
|
||
| 2 2 | 1 1 | 82 | | 0.601313 |
|
||
| 3 3 | 1 1 | 97 | | 0.601313 |
|
||
| 5 5 | 1 2 | 140 | | 0.276126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025447 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026000 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5388657446 14.6632828137
|
||
2 0.6347936387 17.2736135972
|
||
3 0.6678374859 18.1727824179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.901831069386304
|
||
@@ 2 2 -108.805903175261193
|
||
@@ 2 3 -108.772859328107998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0141 %
|
||
|
||
Double Excitation Contribution : 5.9859 %
|
||
|
||
||T1||/||T2|| : 3.9631
|
||
|
||
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 | | 0.942447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123906 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056856 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098025 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.052385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.193922
|
||
|
||
Printed all double excitations greater than 0.048932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1842 %
|
||
|
||
Double Excitation Contribution : 4.8158 %
|
||
|
||
||T1||/||T2|| : 4.4458
|
||
|
||
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 | | 0.957239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.083549 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046983 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.084491 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.046803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.195125
|
||
|
||
Printed all double excitations greater than 0.043890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7694 %
|
||
|
||
Double Excitation Contribution : 3.2306 %
|
||
|
||
||T1||/||T2|| : 5.4730
|
||
|
||
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 | | 0.960683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067017 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
Printed all double excitations greater than 0.035948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4444440509 12.0939378284
|
||
2 0.6209799526 16.8977240762
|
||
3 0.6599638690 17.9585304048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.996252763097146
|
||
@@ 2 2 -108.819716861404601
|
||
@@ 2 3 -108.780732944952405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3344 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 8.7398
|
||
|
||
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 | | 0.949486 |
|
||
| 6 5 | 2 2 | 98 | | -0.273233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031474 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.031449 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043552 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4736 % / 0.9999 %
|
||
|
||
||T1||/||T2|| : 8.1772
|
||
|
||
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 | | 0.412359 |
|
||
| 2 1 | 1 3 | 31 | | 0.890124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032972 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.027601 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039294 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.038625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3182 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2367
|
||
|
||
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 | | 0.881140 |
|
||
| 2 1 | 1 3 | 31 | | -0.420331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.021592 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021527
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5388657446 14.6632828137
|
||
2 0.6347936387 17.2736135972
|
||
3 0.6678374859 18.1727824179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.901831069386319
|
||
@@ 3 2 -108.805903175261250
|
||
@@ 3 3 -108.772859328107984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0141 %
|
||
|
||
Double Excitation Contribution : 5.9859 %
|
||
|
||
||T1||/||T2|| : 3.9631
|
||
|
||
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 | | 0.942447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098025 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.052385 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.123906 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.056856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.193922
|
||
|
||
Printed all double excitations greater than 0.048932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1842 %
|
||
|
||
Double Excitation Contribution : 4.8158 %
|
||
|
||
||T1||/||T2|| : 4.4458
|
||
|
||
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 | | 0.957239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.064445 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084491 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046803 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.083549 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.195125
|
||
|
||
Printed all double excitations greater than 0.043890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7694 %
|
||
|
||
Double Excitation Contribution : 3.2306 %
|
||
|
||
||T1||/||T2|| : 5.4730
|
||
|
||
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 | | 0.960683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050385 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
Printed all double excitations greater than 0.035948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4444440509 12.0939378284
|
||
2 0.6209799526 16.8977240762
|
||
3 0.6599638690 17.9585304048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.996252763097161
|
||
@@ 3 2 -108.819716861404643
|
||
@@ 3 3 -108.780732944952405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3344 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 8.7398
|
||
|
||
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 | | 0.949486 |
|
||
| 7 5 | 2 2 | 98 | | -0.273233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043552 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023815 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031474 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.031449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198704
|
||
|
||
|
||
Printed all double excitations greater than 0.022735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4736 % / 0.9999 %
|
||
|
||
||T1||/||T2|| : 8.1772
|
||
|
||
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 | | 0.412359 |
|
||
| 3 1 | 1 3 | 31 | | 0.890124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032972 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.027601 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038625 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3182 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2367
|
||
|
||
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 | | 0.881140 |
|
||
| 3 1 | 1 3 | 31 | | -0.420331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022827 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.021592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021527
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7194708641 19.5777981109
|
||
2 0.7242650357 19.7082541568
|
||
3 0.9772083414 26.5911916300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.721225949878885
|
||
@@ 4 2 -108.716431778262645
|
||
@@ 4 3 -108.463488472617072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9396 %
|
||
|
||
Double Excitation Contribution : 3.0604 %
|
||
|
||
||T1||/||T2|| : 5.6281
|
||
|
||
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 | | 0.692890 |
|
||
| 3 2 | 1 1 | 25 | | 0.692890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042810 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040890 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040890 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0835 %
|
||
|
||
Double Excitation Contribution : 2.9165 %
|
||
|
||
||T1||/||T2|| : 5.7696
|
||
|
||
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 | | 0.693492 |
|
||
| 3 2 | 1 1 | 25 | | -0.693492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038060 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038060 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038060 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197062
|
||
|
||
Printed all double excitations greater than 0.034155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3192 %
|
||
|
||
Double Excitation Contribution : 4.6808 %
|
||
|
||
||T1||/||T2|| : 4.5126
|
||
|
||
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 | | 0.974944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.047332 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.045733 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.080561 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.045168 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.080561 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.045168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195263
|
||
|
||
Printed all double excitations greater than 0.043270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7118968113 19.3716976512
|
||
2 0.7249539438 19.7270002997
|
||
3 0.9688094514 26.3626462093
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.728800002639900
|
||
@@ 4 2 -108.715742870162657
|
||
@@ 4 3 -108.471887362541665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 0.6593 %
|
||
|
||
||T1||/||T2|| : 10.5602
|
||
|
||
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 | | 0.699513 |
|
||
| 3 2 | 1 1 | 25 | | 0.699513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003857 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003857 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006138 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004078 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004746 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006636 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005027 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004247 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004878 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009250 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.005291 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008930 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.004097 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004746 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006636 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004247 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005027 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006138 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004078 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004386 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007485 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008817 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007485 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004386 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006841 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009581 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004878 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009250 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008930 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.005291 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.004097 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006841 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009581 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.009572 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013975 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009053 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009888 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007892 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009073 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009340 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.012366 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004549 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005200 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005173 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008481 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004643 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004367 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017484 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005607 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008841 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005208 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004565 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016515 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.003815 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010844 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009393 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016515 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009393 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009340 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.012366 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004549 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005200 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005173 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008481 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004643 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004367 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005208 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006833 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004565 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017484 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005607 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008841 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009572 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013975 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009053 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009888 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007892 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009073 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.003815 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010844 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004394 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008858 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.004028 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.003835 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004394 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008858 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.004028 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.003835 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007588 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009299 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004551 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.003985 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.011386 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005310 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004489 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009299 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004551 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007588 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.011386 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005310 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004489 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.003985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.003771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 0.7372 %
|
||
|
||
||T1||/||T2|| : 10.0688
|
||
|
||
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 | | 0.700444 |
|
||
| 3 2 | 1 1 | 25 | | -0.700444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020210 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.019766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4233 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.2315
|
||
|
||
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 | | 0.988827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.029480 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.029480 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040125 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198540
|
||
|
||
|
||
Printed all double excitations greater than 0.024119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4707791300 12.8105517847
|
||
2 0.5954776795 16.2037719251
|
||
3 0.6263676400 17.0443305088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.969917683970095
|
||
@@ 5 2 -108.845219134487721
|
||
@@ 5 3 -108.814329173979274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7758 %
|
||
|
||
Double Excitation Contribution : 2.2242 %
|
||
|
||
||T1||/||T2|| : 6.6302
|
||
|
||
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 | | 0.675050 |
|
||
| 7 3 | 1 1 | 101 | | -0.675050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032462 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.197763
|
||
|
||
Printed all double excitations greater than 0.029828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8044 %
|
||
|
||
Double Excitation Contribution : 4.1956 %
|
||
|
||
||T1||/||T2|| : 4.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.283850 |
|
||
| 5 1 | 1 3 | 57 | | 0.802406 |
|
||
| 6 2 | 1 1 | 85 | | 0.329262 |
|
||
| 7 3 | 1 1 | 101 | | 0.329262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053641 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.048791 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.059986 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043054 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.059986 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043054 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.042427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0229 %
|
||
|
||
Double Excitation Contribution : 4.9771 %
|
||
|
||
||T1||/||T2|| : 4.3694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.529609 |
|
||
| 5 1 | 1 3 | 57 | | 0.495154 |
|
||
| 6 2 | 1 1 | 85 | | -0.445265 |
|
||
| 7 3 | 1 1 | 101 | | -0.445265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.065648 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.058898 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.065648 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.058898 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.044619
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3767918041 10.2530265478
|
||
2 0.4168475008 11.3429975015
|
||
3 0.5831658122 15.8687489740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.063905009905895
|
||
@@ 5 2 -109.023849313168498
|
||
@@ 5 3 -108.857531001777033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1528 % / 0.3398 %
|
||
|
||
||T1||/||T2|| : 14.2119
|
||
|
||
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 | | 0.660787 |
|
||
| 6 2 | 2 1 | 86 | | -0.231968 |
|
||
| 7 3 | 1 1 | 101 | | 0.660787 |
|
||
| 7 3 | 2 1 | 102 | | -0.231968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.002959 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.002959 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007173 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008400 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006477 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003236 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.002948 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004011 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003193 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003198 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.002961 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003799 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003017 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010321 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005345 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003003 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003193 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003198 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003236 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004011 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.002961 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003799 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003017 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005345 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003489 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003122 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008400 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008131 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006477 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010321 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007173 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005686 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.002851 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.002948 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005279 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003003 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003169 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003122 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002996 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003122 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002996 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003464 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007160 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004758 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002925 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007160 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004758 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.002925 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005529 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003062 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004154 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003488 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003023 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003280 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002898 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005529 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003062 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.002864 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003443 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003058 |
|
||
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002852 |
|
||
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002922 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004297 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006227 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003031 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007043 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.002959 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004964 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006121 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003568 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007043 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004964 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003066 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003464 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007160 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004758 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.002925 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007160 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004758 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.002925 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004154 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003488 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003023 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003280 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.002898 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005529 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003062 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005529 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003062 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007043 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004964 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003058 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006121 |
|
||
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002852 |
|
||
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002922 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003568 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.002864 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003443 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004297 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006227 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003031 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007043 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.002959 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004964 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003066 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003193 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003193 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008131 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005686 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.002851 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005279 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003489 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003169 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.002808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3921 %
|
||
|
||
||T1||/||T2|| : 13.8207
|
||
|
||
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 | | 0.669055 |
|
||
| 6 2 | 2 1 | 86 | | -0.213114 |
|
||
| 7 3 | 1 1 | 101 | | -0.669055 |
|
||
| 7 3 | 2 1 | 102 | | 0.213114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007389 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.009874 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006452 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004019 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006804 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003261 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006077 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003228 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003601 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004067 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003635 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003313 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003828 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003288 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003258 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003082 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004247 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003079 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010702 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003272 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004666 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002896 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003246 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003288 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003258 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004019 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003601 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003082 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004247 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003079 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003272 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004666 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002896 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004067 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003313 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003828 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007606 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003796 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.009874 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006767 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006452 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010702 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007389 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006804 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003559 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003261 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006077 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003228 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003246 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003635 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003522 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007152 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004861 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.002919 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004042 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003494 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004313 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003665 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003096 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003365 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.002947 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005240 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003026 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004160 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003237 |
|
||
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002927 |
|
||
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002905 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.002907 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003737 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004543 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006775 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003265 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002914 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006723 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003122 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004845 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003007 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003043 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003522 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004042 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003494 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007152 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004861 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.002919 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004313 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003665 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003096 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003365 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.002947 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005240 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003026 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003007 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003237 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003737 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002914 |
|
||
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | -0.002927 |
|
||
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | -0.002905 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.002907 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004160 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004543 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006775 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003265 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006723 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003122 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004845 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003043 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003841 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003512 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003011 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003090 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003855 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003430 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003676 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003841 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003512 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003011 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003090 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007606 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003796 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006767 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003855 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003559 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003430 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 0.9575 %
|
||
|
||
||T1||/||T2|| : 8.3768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.235674 |
|
||
| 5 1 | 1 3 | 57 | | 0.941372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.039070 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.039070 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.026182 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.026182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4013035975 10.9200263756
|
||
2 0.7065728105 19.2268242182
|
||
3 0.7286224449 19.8268252928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.039393216511414
|
||
@@ 6 2 -108.734124003505087
|
||
@@ 6 3 -108.712074369056268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5754 %
|
||
|
||
Double Excitation Contribution : 4.4246 %
|
||
|
||
||T1||/||T2|| : 4.6477
|
||
|
||
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 | | 0.944718 |
|
||
| 6 1 | 2 3 | 34 | | -0.233523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.078622 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044048 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.048298 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195525
|
||
|
||
Printed all double excitations greater than 0.042069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5081 %
|
||
|
||
Double Excitation Contribution : 3.4919 %
|
||
|
||
||T1||/||T2|| : 5.2571
|
||
|
||
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 | | 0.971842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062268 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054775 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.054265 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.040286 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3950 %
|
||
|
||
Double Excitation Contribution : 5.6050 %
|
||
|
||
||T1||/||T2|| : 4.1038
|
||
|
||
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 | | 0.958333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.051199 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096598 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096056 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.051704 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194314
|
||
|
||
Printed all double excitations greater than 0.047350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3519982166 9.5783587120
|
||
2 0.6952717909 18.9193078327
|
||
3 0.7257602030 19.7489397276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.088698597420120
|
||
@@ 6 2 -108.745425023074247
|
||
@@ 6 3 -108.714936610999814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3141 % / 0.7777 %
|
||
|
||
||T1||/||T2|| : 9.5180
|
||
|
||
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 | | 0.953136 |
|
||
| 6 1 | 2 3 | 34 | | -0.271288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037779 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021273 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027213 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3566 % / 0.8097 %
|
||
|
||
||T1||/||T2|| : 9.2056
|
||
|
||
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 | | 0.327644 |
|
||
| 5 2 | 1 1 | 49 | | 0.910745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027346 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025265 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.023656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4783 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 7.5126
|
||
|
||
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 | | 0.899551 |
|
||
| 5 2 | 1 1 | 49 | | -0.365674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.031855 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.044242 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.033924 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4013035975 10.9200263756
|
||
2 0.7065728105 19.2268242182
|
||
3 0.7286224449 19.8268252928
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.039393216511428
|
||
@@ 7 2 -108.734124003505073
|
||
@@ 7 3 -108.712074369056324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5754 %
|
||
|
||
Double Excitation Contribution : 4.4246 %
|
||
|
||
||T1||/||T2|| : 4.6477
|
||
|
||
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 | | 0.944718 |
|
||
| 7 1 | 2 3 | 34 | | -0.233523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099415 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.048298 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044048 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.078622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195525
|
||
|
||
Printed all double excitations greater than 0.042069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5081 %
|
||
|
||
Double Excitation Contribution : 3.4919 %
|
||
|
||
||T1||/||T2|| : 5.2571
|
||
|
||
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 | | 0.971842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.054265 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.040286 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046433 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054775 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3950 %
|
||
|
||
Double Excitation Contribution : 5.6050 %
|
||
|
||
||T1||/||T2|| : 4.1038
|
||
|
||
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 | | 0.958333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.051704 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096056 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096598 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.051199 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057221 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194314
|
||
|
||
Printed all double excitations greater than 0.047350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3519982166 9.5783587120
|
||
2 0.6952717909 18.9193078327
|
||
3 0.7257602030 19.7489397276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.088698597420134
|
||
@@ 7 2 -108.745425023074247
|
||
@@ 7 3 -108.714936610999857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3141 % / 0.7777 %
|
||
|
||
||T1||/||T2|| : 9.5180
|
||
|
||
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 | | 0.953136 |
|
||
| 7 1 | 2 3 | 34 | | -0.271288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027213 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021273 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027097 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3566 % / 0.8097 %
|
||
|
||
||T1||/||T2|| : 9.2056
|
||
|
||
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 | | 0.327644 |
|
||
| 5 3 | 1 1 | 57 | | 0.910745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.023656 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025265 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4783 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 7.5126
|
||
|
||
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 | | 0.899551 |
|
||
| 5 3 | 1 1 | 57 | | -0.365674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.033924 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042784 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.031855 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.044242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4530913661 12.3292432449
|
||
2 0.4707790245 12.8105489140
|
||
3 0.8889127150 24.1885454161
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.987605447890800
|
||
@@ 8 2 -108.969917789466052
|
||
@@ 8 3 -108.551784099011471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1005 %
|
||
|
||
Double Excitation Contribution : 1.8995 %
|
||
|
||
||T1||/||T2|| : 7.1864
|
||
|
||
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 | | -0.671459 |
|
||
| 7 2 | 1 1 | 25 | | 0.671460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007817 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006208 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007513 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006244 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.007811 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007482 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006394 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007144 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006068 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.005718 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.005718 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006358 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.009533 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011869 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009181 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007805 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007428 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016397 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009555 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007805 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009345 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007522 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005675 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007144 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006068 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006358 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016397 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009554 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007805 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009345 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.009533 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011869 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009181 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007805 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007428 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007522 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005675 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006244 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.007811 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007482 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006394 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007817 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006208 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007513 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007262 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015210 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009969 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006037 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015210 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009969 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006037 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009010 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007762 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005778 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006349 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006884 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006133 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011782 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006278 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011783 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006278 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.007452 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007452 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005867 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005867 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014771 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014772 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010063 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010064 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006330 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007262 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015210 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009969 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006037 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015210 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009969 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006037 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011783 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006278 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009010 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007761 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005778 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006349 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006884 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006133 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011782 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006278 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014771 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007452 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005867 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.007452 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005867 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010064 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014772 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010064 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006330 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007144 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006068 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.010387 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006827 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007805 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008089 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006169 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009662 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009078 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006358 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006295 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006250 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006200 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.006318 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008416 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007522 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005675 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.009893 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005759 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014972 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011355 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007805 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007292 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006171 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007765 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007144 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006068 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014973 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011355 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007805 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007292 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009078 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006358 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006295 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006250 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.006318 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008416 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007522 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.010387 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006827 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007805 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005675 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.009892 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006170 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009662 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006200 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007764 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008089 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006169 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
Printed all double excitations greater than 0.005513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7758 %
|
||
|
||
Double Excitation Contribution : 2.2242 %
|
||
|
||
||T1||/||T2|| : 6.6302
|
||
|
||
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 | | 0.675051 |
|
||
| 7 2 | 1 1 | 25 | | 0.675048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032463 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.197763
|
||
|
||
Printed all double excitations greater than 0.029828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3087 %
|
||
|
||
Double Excitation Contribution : 3.6913 %
|
||
|
||
||T1||/||T2|| : 5.1079
|
||
|
||
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 | | 0.667843 |
|
||
| 7 2 | 2 1 | 26 | | 0.667679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008388 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009640 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.029167 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.008887 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.034703 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010652 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.034697 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.010649 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.029173 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008890 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009638 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008392 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011294 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012847 |
|
||
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009785 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.010889 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014480 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014811 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | -0.015616 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007747 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.016039 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | -0.015773 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.012452 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017748 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007866 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.011331 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.008452 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012844 |
|
||
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009782 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011290 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.010889 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014486 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014805 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | -0.015616 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007747 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016036 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | -0.015772 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.012449 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007868 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017752 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.011334 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.008454 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.037717 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017052 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.030441 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011744 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011623 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.026114 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028173 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.020017 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016606 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008959 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.010856 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.024861 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009623 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.014878 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019294 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.018951 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.034766 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015227 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.014160 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020157 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.015208 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034775 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015230 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028181 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.020021 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016610 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024867 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009626 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014881 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.037724 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017055 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019300 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.018957 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.014162 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.026123 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008960 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.010859 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020163 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.015210 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.030451 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011745 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.196274
|
||
|
||
Printed all double excitations greater than 0.007685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4168469781 11.3429832785
|
||
2 0.4525765524 12.3152344525
|
||
3 0.8789742435 23.9181058514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.023849835854932
|
||
@@ 8 2 -108.988120261552751
|
||
@@ 8 3 -108.561722570447088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3921 %
|
||
|
||
||T1||/||T2|| : 13.8207
|
||
|
||
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 | | 0.669062 |
|
||
| 6 3 | 2 1 | 42 | | -0.213114 |
|
||
| 7 2 | 1 1 | 25 | | 0.669050 |
|
||
| 7 2 | 2 1 | 26 | | -0.213109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003042 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003138 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.003727 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003465 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003872 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003048 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003289 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004036 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005499 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004452 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003351 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004837 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006636 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005111 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004105 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003289 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007604 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004836 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003796 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006636 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006768 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005111 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004105 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004037 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005499 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004453 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003352 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.003727 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003559 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003464 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003872 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003048 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003043 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003138 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003522 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007153 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004862 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.002919 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004042 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003495 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004313 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003666 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003097 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003365 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.002947 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005240 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003026 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004159 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003237 |
|
||
| 6 4 1 2 | 10 7 3 1 | 42 52 | (+) 17756 | 0.002927 |
|
||
| 6 4 1 2 | 13 7 3 1 | 45 52 | (+) 17759 | 0.002905 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003738 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003007 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.002907 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004543 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006775 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003265 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003430 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003122 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002914 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006723 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004845 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003044 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003522 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004042 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003494 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007153 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004861 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.002919 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005240 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003026 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004313 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003666 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003097 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003364 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.002947 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006723 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003237 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003738 |
|
||
| 7 1 1 2 | 10 15 2 1 | 26 60 | (+) 31420 | 0.002927 |
|
||
| 7 1 1 2 | 13 15 2 1 | 29 60 | (+) 31423 | 0.002905 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.002907 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002914 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003007 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004845 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004160 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004543 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006775 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003265 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003430 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003122 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003044 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003842 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003512 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003258 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003011 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004755 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003270 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003855 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004496 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003081 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004245 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003090 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003079 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.002944 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004019 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003676 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003272 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004666 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007771 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004343 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002897 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003602 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003842 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003512 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003258 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003011 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007770 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004343 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003081 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004244 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003090 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003079 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004019 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003676 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007604 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004754 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003796 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003270 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006768 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003855 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003272 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004665 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002897 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004495 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003560 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.002944 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1602 % / 0.5300 %
|
||
|
||
||T1||/||T2|| : 11.9952
|
||
|
||
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 | | 0.675497 |
|
||
| 7 2 | 1 1 | 25 | | -0.675491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003492 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004964 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003559 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004510 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | 0.003326 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004057 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003593 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007058 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004168 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003947 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005568 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007157 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005266 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004498 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003645 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003783 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004056 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003593 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007712 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.005569 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004813 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007157 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007413 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005265 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004498 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007058 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004168 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003947 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003645 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003783 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004964 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004209 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003559 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004510 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003326 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003492 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003652 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004257 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003641 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004257 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003641 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015902 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005542 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.005503 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009062 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.012596 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005925 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004907 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003463 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004197 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005532 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004620 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006940 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003645 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003648 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005532 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003652 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004257 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003641 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004257 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003641 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015902 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005542 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005503 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.012596 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005925 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004907 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003463 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003648 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005532 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005532 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004197 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004620 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006940 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003645 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004057 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003593 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003449 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004449 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004621 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003461 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005886 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004561 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003845 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004230 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003783 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003547 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004974 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003441 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008291 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004522 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003336 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004057 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003593 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003449 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008291 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004522 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004561 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004230 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003783 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007712 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004449 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004813 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004621 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007413 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003461 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003547 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004974 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005886 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004209 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003846 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003903 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003441 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3102 % / 0.8667 %
|
||
|
||
||T1||/||T2|| : 9.1634
|
||
|
||
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 | | 0.210980 |
|
||
| 6 3 | 2 1 | 42 | | 0.665233 |
|
||
| 7 2 | 1 1 | 25 | | 0.210955 |
|
||
| 7 2 | 2 1 | 26 | | 0.665153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006546 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007104 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.011316 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014044 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014040 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | 0.004396 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.011319 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018055 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007104 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009081 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006546 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006222 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004799 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005752 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009774 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009996 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005413 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005971 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005413 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009773 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.005757 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006921 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009647 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005892 |
|
||
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004535 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006083 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004994 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005750 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006220 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004799 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009774 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009996 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005972 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009771 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.005757 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.005956 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006093 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006922 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009649 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005894 |
|
||
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004535 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006084 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004995 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016639 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007928 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016077 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005827 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006730 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014032 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.008103 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.014208 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007191 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010480 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006800 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008621 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005404 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004446 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006388 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012754 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004841 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007837 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010110 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.010017 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.007784 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.009649 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015399 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007026 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007221 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007304 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010372 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007769 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015399 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007026 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.008101 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.014206 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007192 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010482 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005406 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006800 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008621 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.012756 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004842 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007837 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016642 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007929 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | -0.004397 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010112 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.010020 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.007785 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.009651 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007222 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007306 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018059 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014035 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004447 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009083 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006390 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010374 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007770 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016080 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005828 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.004339
|
||
|
||
|
||
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 : -109.4406968139802103
|
||
Iter. 1: Coupled cluster CCSD energy : -109.4293387483849642
|
||
Iter. 2: Coupled cluster CCSD energy : -109.4369843367802417
|
||
Iter. 3: Coupled cluster CCSD energy : -109.4381863545675486
|
||
Iter. 4: Coupled cluster CCSD energy : -109.4384551135718766
|
||
Iter. 5: Coupled cluster CCSD energy : -109.4384934996317327
|
||
Iter. 6: Coupled cluster CCSD energy : -109.4385041624119026
|
||
Iter. 7: Coupled cluster CCSD energy : -109.4385054258474383
|
||
Iter. 8: Coupled cluster CCSD energy : -109.4385054965379567
|
||
Iter. 9: Coupled cluster CCSD energy : -109.4385054819466490
|
||
Iter. 10: Coupled cluster CCSD energy : -109.4385054935519577
|
||
Iter. 11: Coupled cluster CCSD energy : -109.4385054930247492
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.438505493025
|
||
Final 2-norm of the CC vector function: 1.31829107D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total RSTAR energy: -109.4406968140
|
||
|
||
Total CCSD energy: -109.4385054930
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6038602812 16.4318741201
|
||
2 0.6827286414 18.5779913733
|
||
3 0.7303283527 19.8732454060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.834645211853115
|
||
@@ 1 2 -108.755776851588536
|
||
@@ 1 3 -108.708177140278309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2573 %
|
||
|
||
Double Excitation Contribution : 5.7427 %
|
||
|
||
||T1||/||T2|| : 4.0513
|
||
|
||
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 | | 0.951879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.056206 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.084945 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049523 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.084945 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.194172
|
||
|
||
Printed all double excitations greater than 0.047928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5867 %
|
||
|
||
Double Excitation Contribution : 5.4133 %
|
||
|
||
||T1||/||T2|| : 4.1801
|
||
|
||
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 | | 0.664452 |
|
||
| 2 2 | 1 1 | 82 | | -0.319433 |
|
||
| 3 3 | 1 1 | 97 | | -0.319433 |
|
||
| 5 5 | 1 2 | 140 | | 0.532827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050283 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.046753 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.048978 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.048978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194511
|
||
|
||
Printed all double excitations greater than 0.046533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1036 %
|
||
|
||
Double Excitation Contribution : 7.8964 %
|
||
|
||
||T1||/||T2|| : 3.4153
|
||
|
||
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 | | 0.615917 |
|
||
| 5 5 | 1 2 | 140 | | -0.723717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.098072 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.098072 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.067335 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.067335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.191941
|
||
|
||
Printed all double excitations greater than 0.056201
|
||
|
||
--------------------------
|
||
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 0.5588076791 15.2059304559
|
||
2 0.6611015581 17.9894885002
|
||
3 0.6909892375 18.8027736276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.879697813908550
|
||
@@ 1 2 -108.777403934888554
|
||
@@ 1 3 -108.747516255488122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3531 % / 1.0632 %
|
||
|
||
||T1||/||T2|| : 8.3431
|
||
|
||
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 | | 0.950929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.039478 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.039478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.023801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 1.2476 %
|
||
|
||
||T1||/||T2|| : 8.0883
|
||
|
||
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 | | -0.757094 |
|
||
| 5 5 | 1 2 | 140 | | -0.608630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.027051 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.027051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3179 % / 0.7659 %
|
||
|
||
||T1||/||T2|| : 9.5532
|
||
|
||
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 | | 0.677939 |
|
||
| 3 3 | 1 1 | 97 | | 0.677939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5300450254 14.4232588360
|
||
2 0.6389870016 17.3877208064
|
||
3 0.6604671300 17.9722248328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.908460467579133
|
||
@@ 2 2 -108.799518491400320
|
||
@@ 2 3 -108.778038363011618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0149 %
|
||
|
||
Double Excitation Contribution : 9.9851 %
|
||
|
||
||T1||/||T2|| : 3.0025
|
||
|
||
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 | | 0.919255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188225 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.073306 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.110827 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.076265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.189752
|
||
|
||
Printed all double excitations greater than 0.063199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5716 %
|
||
|
||
Double Excitation Contribution : 5.4284 %
|
||
|
||
||T1||/||T2|| : 4.1739
|
||
|
||
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 | | 0.205107 |
|
||
| 2 1 | 1 3 | 31 | | 0.943901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 |
|
||
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.047761 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078095 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.046718 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.080271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194496
|
||
|
||
Printed all double excitations greater than 0.046598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9782 %
|
||
|
||
Double Excitation Contribution : 4.0218 %
|
||
|
||
||T1||/||T2|| : 4.8851
|
||
|
||
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 | | 0.951719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062061 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044943 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.045872 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
Printed all double excitations greater than 0.040109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4401422462 11.9768797685
|
||
2 0.6228240377 16.9479041854
|
||
3 0.6523088565 17.7502269177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.998363246818982
|
||
@@ 2 2 -108.815681455312998
|
||
@@ 2 3 -108.786196636529411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.8020
|
||
|
||
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 | | 0.945797 |
|
||
| 6 5 | 2 2 | 98 | | -0.278969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.031894 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027672 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.056645 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027968 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.026998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3211 % / 1.1151 %
|
||
|
||
||T1||/||T2|| : 8.2844
|
||
|
||
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 | | 0.492222 |
|
||
| 2 1 | 1 3 | 31 | | 0.844676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024220 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037193 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.035188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2629 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 8.2056
|
||
|
||
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 | | 0.833392 |
|
||
| 2 1 | 1 3 | 31 | | -0.506754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026874 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.025899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5300450254 14.4232588360
|
||
2 0.6389870016 17.3877208064
|
||
3 0.6604671300 17.9722248328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.908460467579118
|
||
@@ 3 2 -108.799518491400733
|
||
@@ 3 3 -108.778038363011618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0149 %
|
||
|
||
Double Excitation Contribution : 9.9851 %
|
||
|
||
||T1||/||T2|| : 3.0025
|
||
|
||
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 | | 0.919255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110827 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.188225 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.073306 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.076265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.189752
|
||
|
||
Printed all double excitations greater than 0.063199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5716 %
|
||
|
||
Double Excitation Contribution : 5.4284 %
|
||
|
||
||T1||/||T2|| : 4.1739
|
||
|
||
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 | | 0.205107 |
|
||
| 3 1 | 1 3 | 31 | | 0.943901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071231 |
|
||
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.047761 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.080271 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.078095 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.046718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194496
|
||
|
||
Printed all double excitations greater than 0.046598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9782 %
|
||
|
||
Double Excitation Contribution : 4.0218 %
|
||
|
||
||T1||/||T2|| : 4.8851
|
||
|
||
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 | | 0.951719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044943 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062061 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.045872 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
Printed all double excitations greater than 0.040109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4401422462 11.9768797685
|
||
2 0.6228240377 16.9479041854
|
||
3 0.6523088565 17.7502269177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.998363246818968
|
||
@@ 3 2 -108.815681455313282
|
||
@@ 3 3 -108.786196636529525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.3815 %
|
||
|
||
||T1||/||T2|| : 7.8020
|
||
|
||
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 | | 0.945797 |
|
||
| 7 5 | 2 2 | 98 | | -0.278969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.056645 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027968 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.031894 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025682 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027672 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.026998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3211 % / 1.1151 %
|
||
|
||
||T1||/||T2|| : 8.2844
|
||
|
||
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 | | 0.492222 |
|
||
| 3 1 | 1 3 | 31 | | 0.844676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024220 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.035188 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.037193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2629 % / 1.2005 %
|
||
|
||
||T1||/||T2|| : 8.2056
|
||
|
||
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 | | 0.833392 |
|
||
| 3 1 | 1 3 | 31 | | -0.506754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.025899 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.026874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7092820428 19.3005461812
|
||
2 0.7143220651 19.4376921642
|
||
3 0.9027811957 24.5659259749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.729223450174871
|
||
@@ 4 2 -108.724183427882721
|
||
@@ 4 3 -108.535724297281547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7259 %
|
||
|
||
Double Excitation Contribution : 4.2741 %
|
||
|
||
||T1||/||T2|| : 4.7325
|
||
|
||
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 | | 0.688211 |
|
||
| 3 2 | 1 1 | 25 | | 0.688211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011327 |
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008804 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009743 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009743 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008804 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.012955 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010775 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011011 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009839 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011409 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009538 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021515 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013661 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.027245 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.014710 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011409 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009538 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011011 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.012955 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009839 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010775 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014636 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.016806 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.009755 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.009755 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011231 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010627 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.014636 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026130 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008383 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.021515 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.027245 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.013661 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014710 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.026130 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.008383 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.031711 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018846 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.019676 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.027487 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.010689 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.019610 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009749 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040503 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012604 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.015893 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.009894 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008417 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039039 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.018158 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039039 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018158 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027487 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010689 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019610 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009749 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009894 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008417 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040503 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012604 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015893 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.031711 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018846 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019676 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.012137 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009250 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.012567 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008704 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029211 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015732 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012137 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009250 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008453 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009415 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012567 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.008704 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029211 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.015732 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008453 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009415 |
|
||
| 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009191 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009834 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009834 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.021475 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019859 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.008671 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.026259 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016131 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011065 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.008291 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.033855 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019242 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009889 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.016029 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.016329 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.012958 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008291 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.026259 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016131 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021475 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.019859 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.008671 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.016029 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.016329 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033855 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019242 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.012958 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009889 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.195679
|
||
|
||
Printed all double excitations greater than 0.008270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0252 %
|
||
|
||
Double Excitation Contribution : 3.9748 %
|
||
|
||
||T1||/||T2|| : 4.9152
|
||
|
||
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 | | 0.689412 |
|
||
| 3 2 | 1 1 | 25 | | -0.689412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.008946 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010269 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010269 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.008946 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013547 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010899 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009988 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010306 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013547 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010899 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010306 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.022974 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.014205 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029598 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.014708 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013547 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010306 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010899 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009988 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013547 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010306 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010899 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015119 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015119 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015119 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015119 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.026591 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.008785 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022974 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029598 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014205 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.014708 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.026591 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.008785 |
|
||
| 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | 0.007980 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.008262 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.030855 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019323 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.008262 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.019666 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.027433 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010388 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.019770 |
|
||
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.008131 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009718 |
|
||
| 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | -0.007980 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.008262 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035865 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012646 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.015206 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009140 |
|
||
| 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | 0.007980 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | -0.008287 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035865 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017904 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035865 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017904 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.027433 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010388 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.019770 |
|
||
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.008131 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009718 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009140 |
|
||
| 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | 0.007980 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | 0.008287 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035865 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012646 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.015206 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.030855 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019323 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.008262 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.019666 |
|
||
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.008131 |
|
||
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.008131 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.011670 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009075 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013365 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009127 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031166 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.015883 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.011670 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009075 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008183 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009420 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.013365 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009127 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031166 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.015883 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008183 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009420 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010631 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010631 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.014391 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.011487 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.025620 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014544 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008867 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009403 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027823 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014544 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008445 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.009929 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.014391 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.013691 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.010616 |
|
||
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008035 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009403 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.025620 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014544 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008445 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.014391 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.011487 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.014391 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.013691 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027823 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014544 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.010616 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.009929 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008867 |
|
||
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.195985
|
||
|
||
Printed all double excitations greater than 0.007975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8653 %
|
||
|
||
Double Excitation Contribution : 87.1347 %
|
||
|
||
||T1||/||T2|| : 0.3843
|
||
|
||
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 | | -0.354828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.401015 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.758601 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.211988 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.211988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.071736
|
||
|
||
Printed all double excitations greater than 0.186692
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7022895591 19.1102710194
|
||
2 0.7146663700 19.4470611751
|
||
3 0.9390415134 25.5526194106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.736215933921173
|
||
@@ 4 2 -108.723839123059420
|
||
@@ 4 3 -108.499463979612017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2184 % / 0.9187 %
|
||
|
||
||T1||/||T2|| : 9.3244
|
||
|
||
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 | | 0.698434 |
|
||
| 3 2 | 1 1 | 25 | | 0.698434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004481 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004923 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004923 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004481 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005775 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004701 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004295 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006821 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005463 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005133 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004624 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010987 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006959 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013900 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.007053 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004295 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006821 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005133 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005463 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005775 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004701 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007779 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007806 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007779 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009029 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013674 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004624 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010987 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013900 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.006959 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007053 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009029 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013674 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010584 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.016081 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008545 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009771 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007990 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010049 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009842 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.014062 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004518 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005458 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005291 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009995 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004722 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004947 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016454 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006695 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007770 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004798 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006299 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015871 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009006 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008913 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015871 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008913 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009842 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014062 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004518 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005458 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005291 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009995 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004722 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004947 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004798 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006299 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016454 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006695 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007770 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010584 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016081 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008545 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009771 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007990 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010049 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009006 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.006548 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004625 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006682 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004532 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015267 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.007799 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006548 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004625 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005159 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006682 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004532 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015267 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007799 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005159 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005181 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005181 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009885 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.007101 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.006307 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.009718 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004718 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004887 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005439 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015669 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007499 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005235 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005893 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005439 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009718 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004718 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005235 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009885 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.006307 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007101 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015669 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007499 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005893 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.004265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2316 % / 1.0433 %
|
||
|
||
||T1||/||T2|| : 8.7998
|
||
|
||
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 | | 0.699093 |
|
||
| 3 2 | 1 1 | 25 | | -0.699093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005905 |
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | 0.004552 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005123 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005123 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004552 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006001 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.004841 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006001 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004841 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005093 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.011662 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007215 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014628 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.007661 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006001 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004841 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006001 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004841 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.008785 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005156 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005156 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005746 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006373 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005746 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010229 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013870 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005093 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011662 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014628 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007215 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.007661 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010229 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013870 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.010531 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.016344 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008302 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009625 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007922 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010025 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009720 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014108 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005477 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005221 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010060 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004701 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.004973 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018683 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006790 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007920 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005156 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006424 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017354 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010250 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008909 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017354 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008909 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009720 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014108 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005477 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005221 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010060 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004701 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004973 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005156 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006424 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018683 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006790 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007920 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010531 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.016344 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008302 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009625 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007922 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010025 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010250 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.006370 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004682 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006493 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015415 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.008181 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.006370 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004682 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005226 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.006493 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015415 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008181 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005226 |
|
||
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.004986 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005197 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005197 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.012850 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008369 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.010438 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009496 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005194 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005741 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004788 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017958 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009491 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006845 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004788 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009496 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005194 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.012850 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.010438 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008369 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017958 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009491 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006845 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.004516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 96.8440 %
|
||
|
||
||T1||/||T2|| : 0.1762
|
||
|
||
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 | | 0.037203 |
|
||
| 3 2 | 1 1 | 25 | | 0.037203 |
|
||
| 4 1 | 1 3 | 17 | | 0.158385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.452303 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.411895 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.452303 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.411895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8811
|
||
|
||
|
||
Printed all single excitations greater than 0.034713
|
||
|
||
|
||
Printed all double excitations greater than 0.196964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4587672612 12.4836922087
|
||
2 0.5962969029 16.2260641293
|
||
3 0.6329828581 17.2243397514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.979738231779095
|
||
@@ 5 2 -108.842208590077590
|
||
@@ 5 3 -108.805522634876596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5690 %
|
||
|
||
Double Excitation Contribution : 3.4310 %
|
||
|
||
||T1||/||T2|| : 5.3053
|
||
|
||
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 | | 0.669701 |
|
||
| 7 3 | 1 1 | 101 | | -0.669701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.056068 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.056068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
Printed all double excitations greater than 0.037046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2274 %
|
||
|
||
Double Excitation Contribution : 4.7726 %
|
||
|
||
||T1||/||T2|| : 4.4669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.387221 |
|
||
| 5 1 | 1 3 | 57 | | 0.689736 |
|
||
| 6 2 | 1 1 | 85 | | 0.391184 |
|
||
| 7 3 | 1 1 | 101 | | 0.391184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055324 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.045044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195169
|
||
|
||
Printed all double excitations greater than 0.043692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2220 %
|
||
|
||
Double Excitation Contribution : 5.7780 %
|
||
|
||
||T1||/||T2|| : 4.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.438521 |
|
||
| 5 1 | 1 3 | 57 | | 0.638334 |
|
||
| 6 2 | 1 1 | 85 | | -0.388683 |
|
||
| 7 3 | 1 1 | 101 | | -0.388683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069523 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.051933 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069523 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.051933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194136
|
||
|
||
Printed all double excitations greater than 0.048075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3628528567 9.8737284944
|
||
2 0.4062209794 11.0538351456
|
||
3 0.5861762766 15.9506678777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.075652636360871
|
||
@@ 5 2 -109.032284513586319
|
||
@@ 5 3 -108.852329216411547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 0.4345 %
|
||
|
||
||T1||/||T2|| : 13.0449
|
||
|
||
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 | | 0.659494 |
|
||
| 6 2 | 2 1 | 86 | | -0.234799 |
|
||
| 7 3 | 1 1 | 101 | | 0.659494 |
|
||
| 7 3 | 2 1 | 102 | | -0.234799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005842 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006937 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004978 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003704 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004518 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003319 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003552 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003431 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009618 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003186 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006151 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003202 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003319 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003704 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004518 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003552 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003431 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003186 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006151 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003202 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003386 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003071 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006937 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008477 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004978 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005609 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009618 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005842 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005145 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003149 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005208 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003147 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003234 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003269 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003234 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003269 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003885 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008303 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005452 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003342 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008303 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005452 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003342 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003536 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003536 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007712 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003943 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004753 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004379 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003696 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003647 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003181 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003538 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007712 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003943 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006315 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003912 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003132 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003677 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008686 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004409 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008865 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003636 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003288 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003452 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005969 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006012 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003507 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008865 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003636 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005969 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003949 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003885 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008303 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005452 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003342 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008303 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005452 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003342 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003536 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003536 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004753 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004379 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003696 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003647 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003181 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007712 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003943 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003538 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007712 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003943 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008865 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003636 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005969 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003132 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006012 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003507 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006315 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003912 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003677 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008686 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004409 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008865 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003636 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003288 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003452 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005969 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003949 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003319 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003319 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008477 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005609 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005145 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003149 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005208 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003386 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003147 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.003057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.5166 %
|
||
|
||
||T1||/||T2|| : 12.6123
|
||
|
||
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 | | 0.667758 |
|
||
| 6 2 | 2 1 | 86 | | -0.215863 |
|
||
| 7 3 | 1 1 | 101 | | -0.667758 |
|
||
| 7 3 | 2 1 | 102 | | 0.215863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005744 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010925 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003605 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007179 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004533 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007277 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003886 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006701 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003387 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004002 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004430 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003907 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003555 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003981 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003184 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003184 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004461 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003715 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009748 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003449 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005554 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003292 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003184 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003184 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004533 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004002 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004461 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003715 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003449 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005554 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003292 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004430 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003555 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003981 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004893 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010925 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004880 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003605 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007179 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009748 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005744 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007277 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003886 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006701 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003387 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003907 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003979 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008482 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005730 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003354 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004220 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003904 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003545 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004703 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004585 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003920 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003781 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003777 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003585 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007655 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003956 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006922 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004143 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003239 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003460 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004331 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004057 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009006 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004461 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008711 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003550 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003319 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003596 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005912 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003938 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003979 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004220 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003904 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008482 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005730 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003354 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003545 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004703 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004585 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003920 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003781 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003777 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003585 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007655 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003956 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003239 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004331 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003460 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006922 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004143 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004057 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009006 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004461 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008711 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003550 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003319 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003596 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005912 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003938 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003896 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004631 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003853 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004889 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003965 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005372 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003538 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005436 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003907 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003896 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004631 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003853 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004889 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004893 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003965 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004880 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005372 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003538 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005436 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 1.0926 %
|
||
|
||
||T1||/||T2|| : 8.4890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.314894 |
|
||
| 5 1 | 1 3 | 57 | | 0.913542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034848 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4002767006 10.8920830917
|
||
2 0.7008175595 19.0702158738
|
||
3 0.7307281041 19.8841231941
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.038228792375378
|
||
@@ 6 2 -108.737687933481709
|
||
@@ 6 3 -108.707777388908724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4026 %
|
||
|
||
Double Excitation Contribution : 5.5974 %
|
||
|
||
||T1||/||T2|| : 4.1068
|
||
|
||
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 | | 0.937441 |
|
||
| 6 1 | 2 3 | 34 | | -0.238282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079183 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.054209 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194322
|
||
|
||
Printed all double excitations greater than 0.047318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7866 %
|
||
|
||
Double Excitation Contribution : 4.2134 %
|
||
|
||
||T1||/||T2|| : 4.7680
|
||
|
||
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 | | 0.968904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.041770 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043874 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053529 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046351 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058505 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042566 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.041650 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9398 %
|
||
|
||
Double Excitation Contribution : 7.0602 %
|
||
|
||
||T1||/||T2|| : 3.6282
|
||
|
||
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 | | 0.940580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.054243 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.098701 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.094661 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.054917 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056982 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.059519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192811
|
||
|
||
Printed all double excitations greater than 0.053142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3495553326 9.5118844575
|
||
2 0.6906714541 18.7941263004
|
||
3 0.7230087100 19.6740677952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.088950160442977
|
||
@@ 6 2 -108.747834038923102
|
||
@@ 6 3 -108.715496783015581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 0.9776 %
|
||
|
||
||T1||/||T2|| : 9.0208
|
||
|
||
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 | | 0.950200 |
|
||
| 6 1 | 2 3 | 34 | | -0.278015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044131 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.023190 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026079 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2780 % / 0.9732 %
|
||
|
||
||T1||/||T2|| : 8.8841
|
||
|
||
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 | | 0.259801 |
|
||
| 5 2 | 1 1 | 49 | | 0.933254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.022924 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024161 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.8660 %
|
||
|
||
||T1||/||T2|| : 6.8109
|
||
|
||
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 | | 0.898690 |
|
||
| 5 2 | 1 1 | 49 | | -0.296753 |
|
||
| 6 1 | 2 3 | 34 | | 0.258724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.046055 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043572 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.040627 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030753 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.031186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4002767006 10.8920830917
|
||
2 0.7008175595 19.0702158738
|
||
3 0.7307281041 19.8841231941
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.038228792375364
|
||
@@ 7 2 -108.737687933481723
|
||
@@ 7 3 -108.707777388909150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4026 %
|
||
|
||
Double Excitation Contribution : 5.5974 %
|
||
|
||
||T1||/||T2|| : 4.1068
|
||
|
||
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 | | 0.937441 |
|
||
| 7 1 | 2 3 | 34 | | -0.238282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124882 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.054209 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194322
|
||
|
||
Printed all double excitations greater than 0.047318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7866 %
|
||
|
||
Double Excitation Contribution : 4.2134 %
|
||
|
||
||T1||/||T2|| : 4.7680
|
||
|
||
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 | | 0.968904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041919 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.041770 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043874 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058505 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042566 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.041650 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043124 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046351 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9398 %
|
||
|
||
Double Excitation Contribution : 7.0602 %
|
||
|
||
||T1||/||T2|| : 3.6282
|
||
|
||
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 | | 0.940580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.054917 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.094661 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.098701 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.054243 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.059519 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.192811
|
||
|
||
Printed all double excitations greater than 0.053142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3495553326 9.5118844575
|
||
2 0.6906714541 18.7941263004
|
||
3 0.7230087100 19.6740677952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.088950160442977
|
||
@@ 7 2 -108.747834038923102
|
||
@@ 7 3 -108.715496783015922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 0.9776 %
|
||
|
||
||T1||/||T2|| : 9.0208
|
||
|
||
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 | | 0.950200 |
|
||
| 7 1 | 2 3 | 34 | | -0.278015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026079 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.023190 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024345 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2780 % / 0.9732 %
|
||
|
||
||T1||/||T2|| : 8.8841
|
||
|
||
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 | | 0.259801 |
|
||
| 5 3 | 1 1 | 57 | | 0.933254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.022924 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022388 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.8660 %
|
||
|
||
||T1||/||T2|| : 6.8109
|
||
|
||
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 | | 0.898690 |
|
||
| 5 3 | 1 1 | 57 | | -0.296753 |
|
||
| 7 1 | 2 3 | 34 | | 0.258724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043572 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.046055 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.031186 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.040627 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4443869051 12.0923828126
|
||
2 0.4587672148 12.4836909451
|
||
3 0.8794965319 23.9323180402
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.994118587923921
|
||
@@ 8 2 -108.979738278217070
|
||
@@ 8 3 -108.559008961150653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5404 %
|
||
|
||
Double Excitation Contribution : 2.4596 %
|
||
|
||
||T1||/||T2|| : 6.2973
|
||
|
||
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 | | -0.668714 |
|
||
| 7 2 | 1 1 | 25 | | 0.668714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010181 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008129 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006772 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008060 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008001 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009172 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007737 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010042 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012498 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010630 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009393 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010542 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006843 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017054 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009939 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010542 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009706 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010964 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007886 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009172 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007737 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010042 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017054 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009939 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010542 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009706 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012498 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010630 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009393 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010542 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006843 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010964 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007886 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006772 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008060 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008001 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010181 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008129 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007909 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016841 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011331 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006525 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016841 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011331 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006525 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006636 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006636 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008986 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.009360 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007923 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007759 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015667 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007880 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015667 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007880 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.008623 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008623 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006867 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006867 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018158 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007321 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018158 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007321 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012037 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012037 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008543 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007909 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016841 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011331 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006525 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016841 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011331 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006525 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006636 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006636 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015667 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007880 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008986 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.009360 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007923 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007759 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015667 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007880 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018158 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007321 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008623 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006867 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.008623 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006867 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012037 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018158 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007321 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012037 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008543 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009172 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007737 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009432 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010542 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007541 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008144 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008006 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011553 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.009801 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010042 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007614 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008133 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.009465 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010964 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007886 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011176 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006690 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011607 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015856 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010542 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010405 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006755 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008101 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009172 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007737 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011607 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015856 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010542 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010405 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.009801 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010042 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007614 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.009465 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010964 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009432 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010542 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007541 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007886 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011176 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006755 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011553 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008133 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008101 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008144 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008006 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.197525
|
||
|
||
Printed all double excitations greater than 0.006273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5690 %
|
||
|
||
Double Excitation Contribution : 3.4310 %
|
||
|
||
||T1||/||T2|| : 5.3053
|
||
|
||
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 | | 0.669700 |
|
||
| 7 2 | 1 1 | 25 | | 0.669700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.056066 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.056066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
Printed all double excitations greater than 0.037046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4769 %
|
||
|
||
Double Excitation Contribution : 5.5231 %
|
||
|
||
||T1||/||T2|| : 4.1359
|
||
|
||
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 | | 0.659535 |
|
||
| 7 2 | 2 1 | 26 | | 0.659382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.053420 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.053429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9357
|
||
|
||
Printed all single excitations greater than 0.194398
|
||
|
||
Printed all double excitations greater than 0.047003
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4062208581 11.0538318440
|
||
2 0.4392934377 11.9537825139
|
||
3 0.8693532080 23.6563041564
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.032284634919193
|
||
@@ 8 2 -108.999212055335576
|
||
@@ 8 3 -108.569152285049157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.5166 %
|
||
|
||
||T1||/||T2|| : 12.6123
|
||
|
||
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 | | 0.667756 |
|
||
| 6 3 | 2 1 | 42 | | -0.215866 |
|
||
| 7 2 | 1 1 | 25 | | 0.667756 |
|
||
| 7 2 | 2 1 | 26 | | -0.215866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004758 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003428 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004228 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003184 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003601 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005210 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003922 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006122 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006426 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005425 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003184 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004893 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006122 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006426 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004881 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005425 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003601 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005210 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003922 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004758 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003428 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004228 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003980 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008481 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005729 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003354 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004220 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003905 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003544 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004705 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004585 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003920 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003781 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007657 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003956 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003774 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003584 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006921 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004142 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003239 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004331 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003460 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004057 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009007 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004461 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003538 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003320 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003596 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008712 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003551 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005912 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003937 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003980 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004220 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003905 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008481 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005729 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003354 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003544 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007657 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003956 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004705 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004585 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003920 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003781 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003774 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003584 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008712 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003551 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003239 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004331 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003460 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005912 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006921 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004142 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004057 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009007 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004461 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003538 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003320 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003596 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003937 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003896 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004630 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003184 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003852 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004303 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005371 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005397 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004462 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004894 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003716 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003804 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004534 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005436 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003907 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003448 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005555 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003298 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007588 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005909 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003896 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003292 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004001 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003896 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004630 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003184 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003852 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007588 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005909 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003896 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004462 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004894 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003716 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004534 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005436 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004893 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004303 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004881 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005371 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003539 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003907 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003448 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005555 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003292 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005397 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003804 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004001 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.8610 %
|
||
|
||
||T1||/||T2|| : 9.9794
|
||
|
||
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 | | 0.673135 |
|
||
| 6 3 | 2 1 | 42 | | -0.199326 |
|
||
| 7 2 | 1 1 | 25 | | -0.673135 |
|
||
| 7 2 | 2 1 | 26 | | 0.199326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028301 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 1.3776 %
|
||
|
||
||T1||/||T2|| : 7.7715
|
||
|
||
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 | | 0.216055 |
|
||
| 6 3 | 2 1 | 42 | | 0.661341 |
|
||
| 7 2 | 1 1 | 25 | | 0.216046 |
|
||
| 7 2 | 2 1 | 26 | | 0.661310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.026167 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.026168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198365
|
||
|
||
|
||
Printed all double excitations greater than 0.025525
|
||
|
||
|
||
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 : -109.4385054930247492
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4577654356965866
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4566406701827077
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4571854639429915
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4572143465978229
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4572173899146037
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4572194329712289
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4572204989284785
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4572205571979424
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4572205878079956
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4572205941145882
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.457220594115
|
||
Final 2-norm of the CC vector function: 2.09228913D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total RSTAR energy: -109.4385054930
|
||
|
||
Total CC3 energy: -109.4572205941
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.730328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5985073446 16.2862133063
|
||
2 0.6773538473 18.4317357844
|
||
3 0.7252827520 19.7359476259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.858713249519866
|
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@@ 1 2 -108.779866746835850
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@@ 1 3 -108.731937842101232
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|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2869 %
|
||
|
||
Double Excitation Contribution : 7.7131 %
|
||
|
||
||T1||/||T2|| : 3.4590
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070319 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055871 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055871 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101203 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192132
|
||
|
||
Printed all double excitations greater than 0.055545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9449 %
|
||
|
||
Double Excitation Contribution : 7.0551 %
|
||
|
||
||T1||/||T2|| : 3.6296
|
||
|
||
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 | | 0.650595 |
|
||
| 2 2 | 1 1 | 82 | | -0.330380 |
|
||
| 3 3 | 1 1 | 97 | | -0.330380 |
|
||
| 5 5 | 1 2 | 140 | | 0.523491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058115 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055550 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192816
|
||
|
||
Printed all double excitations greater than 0.053123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1229 %
|
||
|
||
Double Excitation Contribution : 11.8771 %
|
||
|
||
||T1||/||T2|| : 2.7239
|
||
|
||
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 | | 0.608982 |
|
||
| 5 5 | 1 2 | 140 | | -0.701668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.127037 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.127037 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081158 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.187748
|
||
|
||
Printed all double excitations greater than 0.068926
|
||
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= 0.725283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598514 16.286402
|
||
2 0.677360 18.431892
|
||
3 0.725291 19.736180
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.731929307259321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2906 %
|
||
|
||
Double Excitation Contribution : 7.7094 %
|
||
|
||
||T1||/||T2|| : 3.4599
|
||
|
||
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 | | 0.942027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070288 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055857 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055857 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101174 |
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||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192136
|
||
|
||
Printed all double excitations greater than 0.055532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9453 %
|
||
|
||
Double Excitation Contribution : 7.0547 %
|
||
|
||
||T1||/||T2|| : 3.6297
|
||
|
||
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 | | 0.650630 |
|
||
| 2 2 | 1 1 | 82 | | -0.330382 |
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||
| 3 3 | 1 1 | 97 | | -0.330382 |
|
||
| 5 5 | 1 2 | 140 | | 0.523443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058122 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055558 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192816
|
||
|
||
Printed all double excitations greater than 0.053121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1304 %
|
||
|
||
Double Excitation Contribution : 11.8696 %
|
||
|
||
||T1||/||T2|| : 2.7249
|
||
|
||
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 | | 0.608987 |
|
||
| 5 5 | 1 2 | 140 | | -0.701715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.126985 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.126985 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.081127 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.081127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.187756
|
||
|
||
Printed all double excitations greater than 0.068905
|
||
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= 0.677360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598567 16.287832
|
||
2 0.677455 18.434480
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.779765895116654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3313 %
|
||
|
||
Double Excitation Contribution : 7.6687 %
|
||
|
||
||T1||/||T2|| : 3.4699
|
||
|
||
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 | | 0.942265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069944 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055676 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055676 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100836 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.192178
|
||
|
||
Printed all double excitations greater than 0.055385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9792 %
|
||
|
||
Double Excitation Contribution : 7.0208 %
|
||
|
||
||T1||/||T2|| : 3.6391
|
||
|
||
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 | | 0.650970 |
|
||
| 2 2 | 1 1 | 82 | | -0.330048 |
|
||
| 3 3 | 1 1 | 97 | | -0.330048 |
|
||
| 5 5 | 1 2 | 140 | | 0.523696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.057957 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055440 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.192851
|
||
|
||
Printed all double excitations greater than 0.052994
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598657 16.290291
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.858563411173122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3942 %
|
||
|
||
Double Excitation Contribution : 7.6058 %
|
||
|
||
||T1||/||T2|| : 3.4854
|
||
|
||
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 | | 0.942625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.069426 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.055406 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.055406 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.100323 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.055223 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.100323 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.055223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192244
|
||
|
||
Printed all double excitations greater than 0.055157
|
||
|
||
--------------------------
|
||
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= 0.690989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5543677307 15.0851133148
|
||
2 0.6573565917 17.8875827800
|
||
3 0.6834850129 18.5985732877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.902852863373099
|
||
@@ 1 2 -108.799864002402217
|
||
@@ 1 3 -108.773735581215675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.3779 %
|
||
|
||
||T1||/||T2|| : 7.3064
|
||
|
||
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 | | 0.948596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 1.6476 %
|
||
|
||
||T1||/||T2|| : 7.0404
|
||
|
||
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 | | -0.754821 |
|
||
| 5 5 | 1 2 | 140 | | -0.605817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029792 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029792 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030735 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198013
|
||
|
||
|
||
Printed all double excitations greater than 0.028125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4180 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.4078
|
||
|
||
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 | | 0.680185 |
|
||
| 3 3 | 1 1 | 97 | | 0.680185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198600
|
||
|
||
|
||
Printed all double excitations greater than 0.023621
|
||
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= 0.683485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554357 15.084833
|
||
2 0.657346 17.887291
|
||
3 0.683510 18.599246
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.773710867786875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4609 % / 1.3778 %
|
||
|
||
||T1||/||T2|| : 7.3065
|
||
|
||
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 | | 0.948608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046151 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 1.6476 %
|
||
|
||
||T1||/||T2|| : 7.0406
|
||
|
||
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 | | -0.754827 |
|
||
| 5 5 | 1 2 | 140 | | -0.605836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029790 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029790 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030736 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198013
|
||
|
||
|
||
Printed all double excitations greater than 0.028124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4178 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 8.4099
|
||
|
||
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 | | 0.680188 |
|
||
| 3 3 | 1 1 | 97 | | 0.680188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.023615
|
||
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= 0.657346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554398 15.085949
|
||
2 0.657391 17.888523
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.799829436982634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4596 % / 1.3748 %
|
||
|
||
||T1||/||T2|| : 7.3152
|
||
|
||
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 | | 0.948658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.046086 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.046086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
|
||
Printed all double excitations greater than 0.027088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3288 % / 1.6434 %
|
||
|
||
||T1||/||T2|| : 7.0501
|
||
|
||
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 | | -0.754815 |
|
||
| 5 5 | 1 2 | 140 | | -0.605896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.029737 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.029737 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030702 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198018
|
||
|
||
|
||
Printed all double excitations greater than 0.028087
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554514 15.089105
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.554514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.554515 15.089109
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.902706029180521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4553 % / 1.3628 %
|
||
|
||
||T1||/||T2|| : 7.3485
|
||
|
||
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 | | 0.948808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.045816 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.045816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.660467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237863632 14.2529519742
|
||
2 0.6346300069 17.2691609483
|
||
3 0.6508128577 17.7095187183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.933434230869196
|
||
@@ 2 2 -108.822590587238807
|
||
@@ 2 3 -108.806407736463157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1099 %
|
||
|
||
Double Excitation Contribution : 14.8901 %
|
||
|
||
||T1||/||T2|| : 2.3908
|
||
|
||
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 | | 0.892825 |
|
||
| 6 5 | 2 2 | 98 | | -0.185246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241524 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088766 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141995 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.079005 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.184510
|
||
|
||
Printed all double excitations greater than 0.077175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8865 %
|
||
|
||
Double Excitation Contribution : 7.1135 %
|
||
|
||
||T1||/||T2|| : 3.6136
|
||
|
||
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 | | 0.194035 |
|
||
| 2 1 | 1 3 | 31 | | 0.936503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 |
|
||
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054806 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091572 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192755
|
||
|
||
Printed all double excitations greater than 0.053342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7927 %
|
||
|
||
Double Excitation Contribution : 5.2073 %
|
||
|
||
||T1||/||T2|| : 4.2666
|
||
|
||
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 | | 0.942960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073264 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054527 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056329 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.194723
|
||
|
||
Printed all double excitations greater than 0.045639
|
||
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= 0.650813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523811 14.253636
|
||
2 0.634641 17.269462
|
||
3 0.650855 17.710657
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.806365907115847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1260 %
|
||
|
||
Double Excitation Contribution : 14.8740 %
|
||
|
||
||T1||/||T2|| : 2.3923
|
||
|
||
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 | | 0.892920 |
|
||
| 6 5 | 2 2 | 98 | | -0.185234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241367 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088732 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141885 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078969 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.184528
|
||
|
||
Printed all double excitations greater than 0.077134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8927 %
|
||
|
||
Double Excitation Contribution : 7.1073 %
|
||
|
||
||T1||/||T2|| : 3.6152
|
||
|
||
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 | | 0.194062 |
|
||
| 2 1 | 1 3 | 31 | | 0.936533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 |
|
||
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054780 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091524 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192762
|
||
|
||
Printed all double excitations greater than 0.053319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7969 %
|
||
|
||
Double Excitation Contribution : 5.2031 %
|
||
|
||
||T1||/||T2|| : 4.2684
|
||
|
||
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 | | 0.943002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073224 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.054494 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.056296 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.194727
|
||
|
||
Printed all double excitations greater than 0.045621
|
||
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= 0.634641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523854 14.254800
|
||
2 0.634655 17.269843
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.822565520322101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1572 %
|
||
|
||
Double Excitation Contribution : 14.8428 %
|
||
|
||
||T1||/||T2|| : 2.3953
|
||
|
||
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 | | 0.893094 |
|
||
| 6 5 | 2 2 | 98 | | -0.185234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.241046 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088665 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141685 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078879 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.104182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.184561
|
||
|
||
Printed all double excitations greater than 0.077053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9041 %
|
||
|
||
Double Excitation Contribution : 7.0959 %
|
||
|
||
||T1||/||T2|| : 3.6184
|
||
|
||
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 | | 0.194054 |
|
||
| 2 1 | 1 3 | 31 | | 0.936600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 |
|
||
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | -0.054736 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091436 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.094675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192774
|
||
|
||
Printed all double excitations greater than 0.053276
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524139 14.262539
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524138 14.262523
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.933082515459887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3529 %
|
||
|
||
Double Excitation Contribution : 14.6471 %
|
||
|
||
||T1||/||T2|| : 2.4140
|
||
|
||
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 | | 0.894193 |
|
||
| 6 5 | 2 2 | 98 | | -0.185213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.239043 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.088228 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.140469 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.078332 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.103171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.184773
|
||
|
||
Printed all double excitations greater than 0.076543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.652309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4385823263 11.9344321892
|
||
2 0.6182934335 16.8246201725
|
||
3 0.6445743582 17.5397605139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.018638267794543
|
||
@@ 2 2 -108.838927160648765
|
||
@@ 2 3 -108.812646235878105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.9186 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | | 0.942712 |
|
||
| 6 5 | 2 2 | 98 | | -0.278939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037532 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072864 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4123 % / 1.4254 %
|
||
|
||
||T1||/||T2|| : 7.3086
|
||
|
||
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 | | 0.553834 |
|
||
| 2 1 | 1 3 | 31 | | 0.802273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027698 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041877 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3470 % / 1.6621 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
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 | | 0.806768 |
|
||
| 2 1 | 1 3 | 31 | | -0.544680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033617 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031618 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
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= 0.644574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438573 11.934166
|
||
2 0.618284 16.824373
|
||
3 0.644578 17.539866
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.812642357232477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.9187 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | | 0.942713 |
|
||
| 6 5 | 2 2 | 98 | | -0.278936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037533 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.034077 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072865 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033979 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4123 % / 1.4260 %
|
||
|
||
||T1||/||T2|| : 7.3074
|
||
|
||
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 | | 0.553338 |
|
||
| 2 1 | 1 3 | 31 | | 0.802622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027699 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041892 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3470 % / 1.6616 %
|
||
|
||
||T1||/||T2|| : 6.9847
|
||
|
||
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 | | 0.807036 |
|
||
| 2 1 | 1 3 | 31 | | -0.544275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033615 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.031611 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.028996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028345
|
||
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= 0.618284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438626 11.935612
|
||
2 0.618346 16.826061
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.838874217881326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 1.9126 %
|
||
|
||
||T1||/||T2|| : 6.6435
|
||
|
||
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 | | 0.942758 |
|
||
| 6 5 | 2 2 | 98 | | -0.278908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037453 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033992 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.072696 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033929 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.036529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
|
||
Printed all double excitations greater than 0.029769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4110 % / 1.4213 %
|
||
|
||
||T1||/||T2|| : 7.3195
|
||
|
||
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 | | 0.553202 |
|
||
| 2 1 | 1 3 | 31 | | 0.802758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.027642 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.041807 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.039233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
|
||
Printed all double excitations greater than 0.027073
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438870 11.942253
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438870 11.942260
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.018350612626477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2991 % / 1.8801 %
|
||
|
||
||T1||/||T2|| : 6.7000
|
||
|
||
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 | | 0.943002 |
|
||
| 6 5 | 2 2 | 98 | | -0.278712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.037082 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.033621 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.071752 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.033648 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.660467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237863632 14.2529519742
|
||
2 0.6346300069 17.2691609483
|
||
3 0.6508128577 17.7095187183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.933434230869210
|
||
@@ 3 2 -108.822590587238579
|
||
@@ 3 3 -108.806407736463143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1099 %
|
||
|
||
Double Excitation Contribution : 14.8901 %
|
||
|
||
||T1||/||T2|| : 2.3908
|
||
|
||
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 | | 0.892825 |
|
||
| 7 5 | 2 2 | 98 | | -0.185246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.079005 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141995 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241524 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088766 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.184510
|
||
|
||
Printed all double excitations greater than 0.077175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8865 %
|
||
|
||
Double Excitation Contribution : 7.1135 %
|
||
|
||
||T1||/||T2|| : 3.6136
|
||
|
||
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 | | 0.194035 |
|
||
| 3 1 | 1 3 | 31 | | 0.936503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086186 |
|
||
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054806 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094818 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192755
|
||
|
||
Printed all double excitations greater than 0.053342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7927 %
|
||
|
||
Double Excitation Contribution : 5.2073 %
|
||
|
||
||T1||/||T2|| : 4.2666
|
||
|
||
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 | | 0.942960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054527 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073264 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056329 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.194723
|
||
|
||
Printed all double excitations greater than 0.045639
|
||
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= 0.650813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523811 14.253636
|
||
2 0.634641 17.269462
|
||
3 0.650855 17.710657
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.806365907115833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1260 %
|
||
|
||
Double Excitation Contribution : 14.8740 %
|
||
|
||
||T1||/||T2|| : 2.3923
|
||
|
||
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 | | 0.892920 |
|
||
| 7 5 | 2 2 | 98 | | -0.185234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078969 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141885 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241367 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088732 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.184528
|
||
|
||
Printed all double excitations greater than 0.077134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8927 %
|
||
|
||
Double Excitation Contribution : 7.1073 %
|
||
|
||
||T1||/||T2|| : 3.6152
|
||
|
||
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 | | 0.194062 |
|
||
| 3 1 | 1 3 | 31 | | 0.936533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086127 |
|
||
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054780 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094771 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.192762
|
||
|
||
Printed all double excitations greater than 0.053319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7969 %
|
||
|
||
Double Excitation Contribution : 5.2031 %
|
||
|
||
||T1||/||T2|| : 4.2684
|
||
|
||
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 | | 0.943002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.054494 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073224 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.056296 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.194727
|
||
|
||
Printed all double excitations greater than 0.045621
|
||
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= 0.634641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523854 14.254800
|
||
2 0.634655 17.269843
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.822565520321888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1572 %
|
||
|
||
Double Excitation Contribution : 14.8428 %
|
||
|
||
||T1||/||T2|| : 2.3953
|
||
|
||
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 | | 0.893094 |
|
||
| 7 5 | 2 2 | 98 | | -0.185234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078879 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141685 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.241046 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088665 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.104182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.184561
|
||
|
||
Printed all double excitations greater than 0.077053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9041 %
|
||
|
||
Double Excitation Contribution : 7.0959 %
|
||
|
||
||T1||/||T2|| : 3.6184
|
||
|
||
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 | | 0.194054 |
|
||
| 3 1 | 1 3 | 31 | | 0.936600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.086010 |
|
||
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | -0.054736 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094675 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.091436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192774
|
||
|
||
Printed all double excitations greater than 0.053276
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524139 14.262539
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524138 14.262523
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.933082515459887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3529 %
|
||
|
||
Double Excitation Contribution : 14.6471 %
|
||
|
||
||T1||/||T2|| : 2.4140
|
||
|
||
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 | | 0.894193 |
|
||
| 7 5 | 2 2 | 98 | | -0.185213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.078332 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.140469 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.239043 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.088228 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.184773
|
||
|
||
Printed all double excitations greater than 0.076543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.652309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4385823263 11.9344321892
|
||
2 0.6182934335 16.8246201725
|
||
3 0.6445743582 17.5397605139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.018638267794557
|
||
@@ 3 2 -108.838927160648623
|
||
@@ 3 3 -108.812646235878020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.9186 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | | 0.942712 |
|
||
| 7 5 | 2 2 | 98 | | -0.278939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072864 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037532 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4123 % / 1.4254 %
|
||
|
||
||T1||/||T2|| : 7.3086
|
||
|
||
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 | | 0.553834 |
|
||
| 3 1 | 1 3 | 31 | | 0.802273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027698 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039296 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
|
||
Printed all double excitations greater than 0.027112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3470 % / 1.6621 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
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 | | 0.806768 |
|
||
| 3 1 | 1 3 | 31 | | -0.544680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031618 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033617 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
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= 0.644574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438573 11.934166
|
||
2 0.618284 16.824373
|
||
3 0.644578 17.539866
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.812642357232406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3038 % / 1.9187 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | | 0.942713 |
|
||
| 7 5 | 2 2 | 98 | | -0.278936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072865 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033979 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037533 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030570 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.034077 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4123 % / 1.4260 %
|
||
|
||
||T1||/||T2|| : 7.3074
|
||
|
||
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 | | 0.553338 |
|
||
| 3 1 | 1 3 | 31 | | 0.802622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027699 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039314 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3470 % / 1.6616 %
|
||
|
||
||T1||/||T2|| : 6.9847
|
||
|
||
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 | | 0.807036 |
|
||
| 3 1 | 1 3 | 31 | | -0.544275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.031611 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033615 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028345
|
||
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= 0.618284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438626 11.935612
|
||
2 0.618346 16.826061
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.838874217881170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 1.9126 %
|
||
|
||
||T1||/||T2|| : 6.6435
|
||
|
||
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 | | 0.942758 |
|
||
| 7 5 | 2 2 | 98 | | -0.278908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.072696 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033929 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037453 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030504 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033992 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.036529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
|
||
Printed all double excitations greater than 0.029769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4110 % / 1.4213 %
|
||
|
||
||T1||/||T2|| : 7.3195
|
||
|
||
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 | | 0.553202 |
|
||
| 3 1 | 1 3 | 31 | | 0.802758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.027642 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039233 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.041807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198159
|
||
|
||
|
||
Printed all double excitations greater than 0.027073
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438870 11.942253
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438870 11.942260
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.018350612626477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2991 % / 1.8801 %
|
||
|
||
||T1||/||T2|| : 6.7000
|
||
|
||
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 | | 0.943002 |
|
||
| 7 5 | 2 2 | 98 | | -0.278712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.071752 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.033648 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.037082 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030184 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.033621 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.902781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6997521266 19.0412239695
|
||
2 0.7045437694 19.1716112012
|
||
3 0.7861338709 21.3917908004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.757468467485126
|
||
@@ 4 2 -108.752676824741201
|
||
@@ 4 3 -108.671086723255371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4018 %
|
||
|
||
Double Excitation Contribution : 5.5982 %
|
||
|
||
||T1||/||T2|| : 4.1065
|
||
|
||
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 | | 0.683524 |
|
||
| 3 2 | 1 1 | 25 | | 0.683524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047326 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.194321
|
||
|
||
Printed all double excitations greater than 0.047321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6827 %
|
||
|
||
Double Excitation Contribution : 5.3173 %
|
||
|
||
||T1||/||T2|| : 4.2198
|
||
|
||
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 | | 0.684655 |
|
||
| 3 2 | 1 1 | 25 | | -0.684655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010476 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010476 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014564 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011134 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011696 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010998 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014564 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011134 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010998 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025151 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015295 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036885 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017846 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014564 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010998 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011134 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011696 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014564 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010998 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011134 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016673 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016673 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016673 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016673 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033549 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010890 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025151 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036885 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015295 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017846 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033549 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010890 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036554 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023478 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021329 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031736 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011319 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021759 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010489 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043292 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012919 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017512 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009452 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043292 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020589 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043292 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020589 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031736 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011319 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021759 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010489 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009452 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043292 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012919 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017512 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036554 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023478 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021329 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014735 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010373 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014577 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009857 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039397 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019430 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014735 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010373 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010008 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014577 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009857 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039397 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019430 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010008 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010817 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010817 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.022222 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014259 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030170 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016134 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009705 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011994 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033644 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016134 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010881 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.022222 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017733 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011920 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011994 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030170 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016134 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.022222 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014259 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.022222 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017733 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033644 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016134 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011920 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010881 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
Printed all double excitations greater than 0.009224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9884 %
|
||
|
||
Double Excitation Contribution : 98.0116 %
|
||
|
||
||T1||/||T2|| : 0.1424
|
||
|
||
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 | | -0.133985 |
|
||
| 8 5 | 1 2 | 63 | | 0.031031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.371901 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.831537 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233154 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.028202
|
||
|
||
Printed all double excitations greater than 0.198002
|
||
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= 0.786134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700238 19.054457
|
||
2 0.705044 19.185223
|
||
3 0.790039 21.498065
|
||
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= 0.790039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700225 19.054103
|
||
2 0.705031 19.184857
|
||
3 0.789914 21.494648
|
||
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= 0.789914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700226 19.054114
|
||
2 0.705031 19.184869
|
||
3 0.789918 21.494758
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.667302743638544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4588 %
|
||
|
||
Double Excitation Contribution : 5.5412 %
|
||
|
||
||T1||/||T2|| : 4.1288
|
||
|
||
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 | | 0.683726 |
|
||
| 3 2 | 1 1 | 25 | | 0.683726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011386 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009963 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009963 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014041 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011032 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012653 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010561 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012235 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009618 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023542 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014724 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032954 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017195 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012235 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009618 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012653 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014041 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010561 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011032 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015997 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.020005 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011338 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011338 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011849 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011291 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015997 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032546 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010369 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023542 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032954 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014724 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017195 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032546 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010369 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.037066 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022856 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021277 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031564 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011571 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021509 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010485 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047015 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012896 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018114 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010094 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046253 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020739 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046253 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020739 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031564 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011571 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021509 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010485 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010094 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047015 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012896 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018114 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.037066 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022856 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021277 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013201 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014986 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010372 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013740 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009570 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035553 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018525 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014986 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010372 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009978 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013740 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009570 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035553 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018525 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009978 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010045 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010045 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.029143 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.023043 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009501 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030071 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017124 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011849 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010365 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039393 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020875 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010684 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021999 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018665 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014191 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010365 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030071 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017124 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.029143 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.023043 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009501 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021999 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018665 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039393 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020875 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014191 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010684 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.194380
|
||
|
||
Printed all double excitations greater than 0.009416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7429 %
|
||
|
||
Double Excitation Contribution : 5.2571 %
|
||
|
||
||T1||/||T2|| : 4.2452
|
||
|
||
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 | | 0.684870 |
|
||
| 3 2 | 1 1 | 25 | | -0.684870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010468 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010468 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014533 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011132 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011622 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010972 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014533 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011132 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010972 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025075 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015265 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036439 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017684 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014533 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010972 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011132 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011622 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014533 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010972 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011132 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016625 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016625 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016625 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016625 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033217 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010809 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025075 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036439 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015265 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017684 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033217 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010809 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036267 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023289 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021281 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031535 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011292 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021690 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010470 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042985 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012908 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017445 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009441 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042985 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020515 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042985 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020515 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031535 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011292 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021690 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010470 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009441 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042985 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012908 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017445 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036267 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023289 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021281 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014603 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010329 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014535 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009837 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038898 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019244 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014603 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010329 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009992 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014535 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009837 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038898 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019244 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009992 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010814 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010814 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021968 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014195 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.030046 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016111 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009688 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011861 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033466 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016111 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010865 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021968 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017615 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011891 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011861 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.030046 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016111 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021968 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014195 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021968 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017615 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033466 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016111 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011891 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010865 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194672
|
||
|
||
Printed all double excitations greater than 0.009171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0805 %
|
||
|
||
Double Excitation Contribution : 97.9195 %
|
||
|
||
||T1||/||T2|| : 0.1458
|
||
|
||
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 | | -0.137249 |
|
||
| 8 5 | 1 2 | 63 | | 0.031563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.375395 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.829093 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.233376 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.233376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.028848
|
||
|
||
Printed all double excitations greater than 0.197909
|
||
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= 0.705031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700555 19.063072
|
||
2 0.705369 19.194062
|
||
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= 0.705369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700554 19.063043
|
||
2 0.705368 19.194032
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.751852859463554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4959 %
|
||
|
||
Double Excitation Contribution : 5.5041 %
|
||
|
||
||T1||/||T2|| : 4.1435
|
||
|
||
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 | | 0.683858 |
|
||
| 3 2 | 1 1 | 25 | | 0.683858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.009384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7818 %
|
||
|
||
Double Excitation Contribution : 5.2182 %
|
||
|
||
||T1||/||T2|| : 4.2619
|
||
|
||
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 | | 0.685009 |
|
||
| 3 2 | 1 1 | 25 | | -0.685009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010465 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010465 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014514 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.011131 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011575 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010954 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014514 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011131 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010954 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025024 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015244 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036164 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.017585 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014514 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010954 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011131 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011575 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014514 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010954 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011131 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.016591 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016591 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016591 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.016591 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.033009 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010759 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025024 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036164 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015244 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017585 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.033009 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.010759 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036084 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023168 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.021252 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031406 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.011273 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.021647 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.010459 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042785 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012902 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.017402 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009432 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042785 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020466 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042785 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020466 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031406 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011273 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021647 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010459 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009432 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042785 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012902 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.017402 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036084 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023168 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021252 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.014522 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010301 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014506 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009823 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038594 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.019132 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014522 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010301 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009982 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014506 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009823 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038594 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.019132 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.009982 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010813 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010813 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.021774 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.014145 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.029954 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016094 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009675 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011787 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.033338 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016094 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.010852 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.021774 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.017529 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011869 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011787 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029954 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016094 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.021774 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.014145 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021774 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.017529 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.033338 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016094 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011869 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010852 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194712
|
||
|
||
Printed all double excitations greater than 0.009137
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700569 19.063456
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.756651451955705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4959 %
|
||
|
||
Double Excitation Contribution : 5.5041 %
|
||
|
||
||T1||/||T2|| : 4.1435
|
||
|
||
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 | | 0.683858 |
|
||
| 3 2 | 1 1 | 25 | | 0.683858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011391 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009956 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009956 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014019 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011030 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012606 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010541 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.012218 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009617 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023494 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014702 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.032725 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.017105 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.012218 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.009617 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.012606 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014019 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010541 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.011030 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015966 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.019904 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.011290 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.011290 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011838 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.011278 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015966 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.032346 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.010320 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.023494 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.032725 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.014702 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.017105 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.032346 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010320 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036883 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022732 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.021247 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.031435 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011552 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.021466 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010474 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046817 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012888 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018070 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010089 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046055 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020691 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046055 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020691 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031435 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.011552 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.021466 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.010474 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010089 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046817 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012888 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018070 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.036883 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022732 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.021247 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.013021 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.014910 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.010350 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013712 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009552 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.035306 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.018425 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.014910 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010350 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.009968 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013712 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009552 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035306 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.018425 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009968 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010042 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010042 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.028958 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.022985 |
|
||
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.009486 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.029998 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.017120 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.011837 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | -0.010305 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.039272 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.020857 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.010674 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.021871 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.018628 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014169 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010305 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.029998 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.017120 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.028958 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.022985 |
|
||
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.009486 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.021871 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.018628 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.039272 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.020857 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014169 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.010674 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.011837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.009384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.939042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6930927683 18.8600136110
|
||
2 0.7049876848 19.1836907535
|
||
3 0.7602630239 20.6878092448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.764127825828467
|
||
@@ 4 2 -108.752232909348621
|
||
@@ 4 3 -108.696957570182462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2868 % / 1.2618 %
|
||
|
||
||T1||/||T2|| : 7.9733
|
||
|
||
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 | | 0.697141 |
|
||
| 3 2 | 1 1 | 25 | | 0.697141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005037 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005037 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006241 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007380 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005607 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005519 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005063 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012080 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007521 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017272 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008520 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007380 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005519 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005607 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006241 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008769 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008907 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008769 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011916 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017535 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005196 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005063 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012080 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017272 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007521 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008520 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011916 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017535 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005196 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005435 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012569 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019190 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010753 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011856 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008769 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010933 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011803 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016312 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005088 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005959 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006016 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011051 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005366 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020167 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006864 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008935 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005028 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006634 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019497 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010358 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010263 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019497 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010263 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011803 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016312 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005088 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005959 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006016 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011051 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005366 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005028 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006634 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020167 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006864 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008935 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012569 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019190 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010753 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011856 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008769 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010933 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010358 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008398 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005228 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007324 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019096 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009458 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008398 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005228 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005605 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007324 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019096 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009458 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005605 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005293 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005293 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016931 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008471 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008949 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010050 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005447 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007154 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019737 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008652 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006751 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006822 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007154 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010050 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006751 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016931 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008949 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008471 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019737 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008652 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006822 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.004978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 1.4270 %
|
||
|
||
||T1||/||T2|| : 7.5251
|
||
|
||
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 | | 0.697544 |
|
||
| 3 2 | 1 1 | 25 | | -0.697544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005980 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006447 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006447 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005645 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012853 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007826 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.018292 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009147 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006447 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006447 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010976 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006111 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006111 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006246 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007069 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006246 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013527 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017990 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005538 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005645 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012853 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.018292 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007826 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009147 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013527 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017990 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005538 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012623 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019473 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010577 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011799 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008733 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010924 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011743 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016391 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005962 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005966 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011127 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005383 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022239 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006980 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009134 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005331 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006757 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.021167 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011761 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010296 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.021167 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010296 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011743 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016391 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005962 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005966 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011127 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005383 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005331 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006757 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022239 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006980 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009134 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012623 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019473 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010577 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011799 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008733 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010924 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011761 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008329 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005437 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007245 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019609 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009933 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008329 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005437 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005689 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007245 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019609 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009933 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005689 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005358 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005358 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019875 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010000 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013274 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009934 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006310 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006446 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021993 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010626 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007788 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006446 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009934 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019875 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013274 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010000 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021993 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010626 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007788 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198257
|
||
|
||
|
||
Printed all double excitations greater than 0.005269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8197 % / 99.1346 %
|
||
|
||
||T1||/||T2|| : 0.0214
|
||
|
||
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 | | 0.014623 |
|
||
| 3 2 | 1 1 | 25 | | -0.014623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.364514 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.830775 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247488 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.004278
|
||
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
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= 0.760263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693820 18.879793
|
||
2 0.705748 19.204368
|
||
3 0.766565 20.859303
|
||
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= 0.766565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693808 18.879473
|
||
2 0.705736 19.204049
|
||
3 0.766356 20.853620
|
||
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= 0.766356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693808 18.879484
|
||
2 0.705736 19.204059
|
||
3 0.766363 20.853808
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.690857214809952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 8.0510
|
||
|
||
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 | | 0.697236 |
|
||
| 3 2 | 1 1 | 25 | | 0.697236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005033 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005033 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006221 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007354 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005492 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005041 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012019 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007494 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016978 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008416 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007354 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005492 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006221 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008711 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008846 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008711 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011704 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017250 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005350 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005113 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005041 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012019 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016978 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007494 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008416 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011704 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017250 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005113 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005350 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012408 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018955 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010598 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011714 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008737 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010897 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011656 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016155 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005054 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005936 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005976 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010997 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005352 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019923 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006859 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008883 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005013 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006625 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019253 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010301 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010205 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019253 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010205 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011656 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016155 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005054 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005936 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005976 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010997 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005352 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005013 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006625 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019923 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006859 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008883 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012408 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018955 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010598 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011714 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008737 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010897 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010301 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008264 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005196 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007286 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018764 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009337 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008264 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005196 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005585 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007286 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018764 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009337 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005585 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005292 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005292 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016496 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008386 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008807 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010062 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005424 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.007008 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019522 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008613 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006616 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006780 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.007008 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010062 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006616 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016496 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008807 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008386 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019522 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008613 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006780 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.004930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.3991 %
|
||
|
||
||T1||/||T2|| : 7.5993
|
||
|
||
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 | | 0.697658 |
|
||
| 3 2 | 1 1 | 25 | | -0.697658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005986 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005252 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005252 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006427 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006427 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005614 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012790 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007798 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017954 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009028 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006427 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006427 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010816 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006044 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006044 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006222 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007035 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006222 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013284 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017679 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005450 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005614 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012790 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017954 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007798 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.009028 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013284 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017679 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005450 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012454 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019232 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010415 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011650 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008698 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010885 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011591 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016230 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005940 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005924 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011072 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005370 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021991 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006973 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009079 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005318 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006748 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020922 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011693 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010236 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020922 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010236 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011591 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016230 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005940 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005924 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011072 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005370 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005318 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006748 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021991 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006973 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009079 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012454 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019232 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010415 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011650 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008698 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010885 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011693 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008191 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005394 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007203 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019224 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009790 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008191 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005394 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005669 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007203 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019224 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009790 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005669 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005351 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005351 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019451 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009907 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013127 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009957 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006287 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006325 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021781 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010591 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007746 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006325 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009957 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019451 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013127 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009907 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021781 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010591 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007746 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198291
|
||
|
||
|
||
Printed all double excitations greater than 0.005219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8173 % / 99.1533 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
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 | | 0.011498 |
|
||
| 2 3 | 2 1 | 41 | | -0.003501 |
|
||
| 3 2 | 1 1 | 25 | | -0.011498 |
|
||
| 3 2 | 2 1 | 26 | | 0.003501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.370389 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.827909 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.247839 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.247839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.003429
|
||
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
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= 0.705736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694021 18.885279
|
||
2 0.705958 19.210107
|
||
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= 0.705958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694021 18.885268
|
||
2 0.705958 19.210096
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.751262541041129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 1.2313 %
|
||
|
||
||T1||/||T2|| : 8.0703
|
||
|
||
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 | | 0.697257 |
|
||
| 3 2 | 1 1 | 25 | | 0.697257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005031 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005031 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006215 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007347 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005603 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005034 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012000 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016888 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008382 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007347 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005603 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006215 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008696 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008696 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011650 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017189 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005335 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005089 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005034 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012000 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016888 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008382 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011650 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017189 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005089 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005335 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012362 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018885 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010552 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011672 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008728 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010886 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011612 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016108 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005045 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005929 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005964 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010981 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005347 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019853 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006857 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008868 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006623 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019185 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010284 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010189 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019185 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010189 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011612 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016108 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005045 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005929 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005964 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010981 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005347 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006623 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019853 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006857 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008868 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012362 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018885 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010552 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011672 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008728 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010886 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010284 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008247 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005192 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007275 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018674 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009303 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008247 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005192 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007275 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018674 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009303 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005290 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005290 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016445 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008370 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008790 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010057 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005421 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006990 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019487 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008606 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006596 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006775 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006990 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010057 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006596 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016445 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008790 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008370 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019487 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008606 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006775 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.004919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 1.3924 %
|
||
|
||
||T1||/||T2|| : 7.6178
|
||
|
||
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 | | 0.697685 |
|
||
| 3 2 | 1 1 | 25 | | -0.697685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005990 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005251 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005251 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006422 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006422 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005606 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012769 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007789 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017861 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008996 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006422 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006422 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.010771 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.006024 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.006024 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006218 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.007024 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006218 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.013226 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017613 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005435 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005606 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012769 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017861 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007789 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008996 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.013226 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.017613 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005435 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012405 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019161 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010366 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011605 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008688 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010874 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011545 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016181 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.005933 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.005912 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.011055 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005365 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.021914 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006971 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009062 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005314 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.020850 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011676 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010219 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.020850 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010219 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011545 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016181 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005933 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005912 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011055 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005365 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005314 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006746 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.021914 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006971 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009062 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012405 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019161 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010366 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011605 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008688 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010874 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011676 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.008170 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.005388 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007186 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.019127 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009756 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008170 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005388 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005661 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007186 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.019127 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009756 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005661 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005349 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005349 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.019394 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.009884 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.013104 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.009947 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006283 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006302 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021743 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.010583 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007739 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006302 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.009947 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.019394 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.013104 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009884 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.021743 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.010583 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007739 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.005206
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694067 18.886521
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.763153693703245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.2290 %
|
||
|
||
||T1||/||T2|| : 8.0773
|
||
|
||
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 | | 0.697266 |
|
||
| 3 2 | 1 1 | 25 | | 0.697266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005029 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005029 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006213 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007345 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005602 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005485 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012001 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.007486 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016864 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.008372 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007345 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005485 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005602 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006213 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008695 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008827 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008695 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011627 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.017158 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005323 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005082 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012001 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016864 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007486 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008372 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011627 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.017158 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005082 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005323 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012354 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018872 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010545 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011667 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008725 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010883 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.011606 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016102 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005044 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005928 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005961 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010978 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004938 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019845 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006856 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008866 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005007 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006622 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019175 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010281 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010185 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019175 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010185 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011606 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016102 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005044 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005928 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005961 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010978 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004938 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005346 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005007 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006622 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019845 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006856 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008866 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012354 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018872 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010545 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011667 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008725 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010883 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010281 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.008230 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005188 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007276 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018644 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009290 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.008230 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.005188 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.005579 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007276 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018644 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.009290 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005579 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005289 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005289 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.016358 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.008360 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.008762 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010068 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005416 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.006974 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.019452 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008600 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006580 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006767 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.006974 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.010068 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006580 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.016358 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008762 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008360 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019452 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008600 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006767 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198485
|
||
|
||
|
||
Printed all double excitations greater than 0.004915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.632983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4535219576 12.3409602351
|
||
2 0.5877917420 15.9946269258
|
||
3 0.6232460277 16.9593871181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.003698636544897
|
||
@@ 5 2 -108.869428852157256
|
||
@@ 5 3 -108.833974566377321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9465 %
|
||
|
||
Double Excitation Contribution : 4.0535 %
|
||
|
||
||T1||/||T2|| : 4.8652
|
||
|
||
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 | | 0.668772 |
|
||
| 7 3 | 1 1 | 101 | | -0.668772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195905
|
||
|
||
Printed all double excitations greater than 0.040267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2908 %
|
||
|
||
Double Excitation Contribution : 5.7092 %
|
||
|
||
||T1||/||T2|| : 4.0639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.383612 |
|
||
| 5 1 | 1 3 | 57 | | 0.617450 |
|
||
| 6 2 | 1 1 | 85 | | 0.443684 |
|
||
| 7 3 | 1 1 | 101 | | 0.443684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058420 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048044 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.194207
|
||
|
||
Printed all double excitations greater than 0.047788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5301 %
|
||
|
||
Double Excitation Contribution : 7.4699 %
|
||
|
||
||T1||/||T2|| : 3.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.331127 |
|
||
| 5 1 | 1 3 | 57 | | 0.708715 |
|
||
| 6 2 | 1 1 | 85 | | -0.371155 |
|
||
| 7 3 | 1 1 | 101 | | -0.371155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056998 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087954 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056449 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087954 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.192385
|
||
|
||
Printed all double excitations greater than 0.054662
|
||
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= 0.623246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453562 12.342042
|
||
2 0.587831 15.995698
|
||
3 0.623283 16.960390
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.833937718364169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9465 %
|
||
|
||
Double Excitation Contribution : 4.0535 %
|
||
|
||
||T1||/||T2|| : 4.8652
|
||
|
||
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 | | 0.668772 |
|
||
| 7 3 | 1 1 | 101 | | -0.668772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068865 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195905
|
||
|
||
Printed all double excitations greater than 0.040267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2935 %
|
||
|
||
Double Excitation Contribution : 5.7065 %
|
||
|
||
||T1||/||T2|| : 4.0649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.383455 |
|
||
| 5 1 | 1 3 | 57 | | 0.617945 |
|
||
| 6 2 | 1 1 | 85 | | 0.443423 |
|
||
| 7 3 | 1 1 | 101 | | 0.443423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058427 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048006 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.048006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194210
|
||
|
||
Printed all double excitations greater than 0.047777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5375 %
|
||
|
||
Double Excitation Contribution : 7.4625 %
|
||
|
||
||T1||/||T2|| : 3.5214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.331483 |
|
||
| 5 1 | 1 3 | 57 | | 0.708316 |
|
||
| 6 2 | 1 1 | 85 | | -0.371426 |
|
||
| 7 3 | 1 1 | 101 | | -0.371426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056910 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.087877 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.056421 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.087877 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.056421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.192393
|
||
|
||
Printed all double excitations greater than 0.054635
|
||
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= 0.587831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453716 12.346230
|
||
2 0.587967 15.999409
|
||
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= 0.587967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453715 12.346215
|
||
2 0.587967 15.999398
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.869253533972440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9564 %
|
||
|
||
Double Excitation Contribution : 4.0436 %
|
||
|
||
||T1||/||T2|| : 4.8714
|
||
|
||
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 | | 0.668801 |
|
||
| 7 3 | 1 1 | 101 | | -0.668801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068637 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195915
|
||
|
||
Printed all double excitations greater than 0.040217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3030 %
|
||
|
||
Double Excitation Contribution : 5.6970 %
|
||
|
||
||T1||/||T2|| : 4.0685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.383473 |
|
||
| 5 1 | 1 3 | 57 | | 0.619709 |
|
||
| 6 2 | 1 1 | 85 | | 0.442245 |
|
||
| 7 3 | 1 1 | 101 | | 0.442245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058443 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047768 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047737
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454259 12.361025
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454257 12.360971
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.002963244461839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9849 %
|
||
|
||
Double Excitation Contribution : 4.0151 %
|
||
|
||
||T1||/||T2|| : 4.8894
|
||
|
||
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 | | 0.668873 |
|
||
| 7 3 | 1 1 | 101 | | -0.668873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067983 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.586176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3628216156 9.8728783812
|
||
2 0.4046317023 11.0105887140
|
||
3 0.5814531497 15.8221450574
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.094398978536972
|
||
@@ 5 2 -109.052588891845460
|
||
@@ 5 3 -108.875767444383570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.2202
|
||
|
||
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 | | 0.661070 |
|
||
| 6 2 | 2 1 | 86 | | -0.230832 |
|
||
| 7 3 | 1 1 | 101 | | 0.661070 |
|
||
| 7 3 | 2 1 | 102 | | -0.230832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004888 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004888 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004145 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004145 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.5777 %
|
||
|
||
||T1||/||T2|| : 11.8845
|
||
|
||
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 | | 0.668991 |
|
||
| 6 2 | 2 1 | 86 | | -0.211880 |
|
||
| 7 3 | 1 1 | 101 | | -0.668991 |
|
||
| 7 3 | 2 1 | 102 | | 0.211880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3600 % / 1.4280 %
|
||
|
||
||T1||/||T2|| : 7.4112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.311597 |
|
||
| 5 1 | 1 3 | 57 | | 0.912411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026744
|
||
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= 0.581453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362828 9.873066
|
||
2 0.404642 11.010875
|
||
3 0.581448 15.821992
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.875773076685050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.2202
|
||
|
||
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 | | 0.661069 |
|
||
| 6 2 | 2 1 | 86 | | -0.230833 |
|
||
| 7 3 | 1 1 | 101 | | 0.661069 |
|
||
| 7 3 | 2 1 | 102 | | -0.230833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006563 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008580 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005751 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004153 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004889 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003538 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004499 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003854 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011350 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003674 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006978 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003405 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003538 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004153 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004889 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004499 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003854 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003674 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006978 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003405 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003573 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003285 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008580 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008789 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005751 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005502 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011350 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006563 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005506 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005438 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003305 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003367 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003367 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003988 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008962 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005648 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003454 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008962 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005648 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003454 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003755 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003755 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008507 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004007 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005319 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004823 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003896 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003768 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003385 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003539 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004144 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008507 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004007 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007284 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004419 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003297 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004254 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009536 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004797 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009526 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003867 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003633 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003754 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006148 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006379 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009526 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003867 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006148 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004180 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003988 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008962 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005648 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003454 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008962 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005648 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003454 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003755 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003755 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005319 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004823 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003896 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003768 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003385 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008507 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004007 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003539 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004144 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008507 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004007 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009526 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003867 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006148 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003297 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006379 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007284 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004419 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004254 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009536 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004797 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009526 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003867 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003633 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003754 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006148 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004180 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003538 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003538 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008789 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005502 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005506 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005438 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003573 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003305 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.003262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.5777 %
|
||
|
||
||T1||/||T2|| : 11.8845
|
||
|
||
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 | | 0.668991 |
|
||
| 6 2 | 2 1 | 86 | | -0.211880 |
|
||
| 7 3 | 1 1 | 101 | | -0.668991 |
|
||
| 7 3 | 2 1 | 102 | | 0.211880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006480 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011264 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007022 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005068 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007705 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003911 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006884 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003413 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004368 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004621 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003752 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004194 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003379 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005559 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004113 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011523 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003988 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006284 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003452 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003379 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005068 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004368 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005559 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004113 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003988 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006284 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003452 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004621 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003752 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004194 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006364 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011264 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005689 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007022 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011523 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006480 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007705 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003911 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006884 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003413 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009103 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005905 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003470 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004506 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004002 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003724 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005078 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004977 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004116 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003893 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004369 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004121 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008416 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004016 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007869 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004618 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003404 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003621 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004571 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004628 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009868 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004843 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009376 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003776 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003677 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003908 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006089 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004183 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004506 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004002 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009103 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005905 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003470 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003724 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005078 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004977 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004116 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003893 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004369 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004121 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008416 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004016 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003404 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004571 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003621 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007869 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004618 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004628 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009868 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004843 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009376 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003776 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003677 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003908 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006089 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004183 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004207 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004988 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003979 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005438 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004523 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005481 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005868 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004033 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004207 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004988 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003979 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005438 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006364 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004523 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005689 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005481 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003860 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005868 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199296
|
||
|
||
|
||
Printed all double excitations greater than 0.003354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3600 % / 1.4280 %
|
||
|
||
||T1||/||T2|| : 7.4112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.311597 |
|
||
| 5 1 | 1 3 | 57 | | 0.912411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029096 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040638 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026744
|
||
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= 0.404642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363170 9.882349
|
||
2 0.405107 11.023533
|
||
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= 0.405107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363169 9.882333
|
||
2 0.405106 11.023508
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.052114116827894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1637 % / 0.4979 %
|
||
|
||
||T1||/||T2|| : 12.2527
|
||
|
||
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 | | 0.660994 |
|
||
| 6 2 | 2 1 | 86 | | -0.231007 |
|
||
| 7 3 | 1 1 | 101 | | 0.660994 |
|
||
| 7 3 | 2 1 | 102 | | -0.231007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006539 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008505 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005726 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004132 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004869 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003531 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004448 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003835 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011269 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003643 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006934 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003394 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003531 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004132 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004869 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004448 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003835 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003643 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006934 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003394 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003565 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003277 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008505 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008774 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005726 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005509 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011269 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006539 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005479 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005424 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003299 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003363 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003363 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008939 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005644 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003452 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008939 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005644 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003452 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003750 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003750 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008471 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005297 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004805 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003886 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003379 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003520 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004114 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008471 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007234 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004395 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003292 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004227 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009501 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004783 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009502 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003861 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003620 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003745 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006143 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006364 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009502 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003861 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006143 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004172 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008939 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005644 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003452 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008939 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005644 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003452 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003750 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003750 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005297 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004805 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003886 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003379 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008471 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003520 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004114 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008471 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009502 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003861 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006143 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003292 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006364 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003591 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007234 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004395 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004227 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009501 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004783 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009502 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003861 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003620 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003745 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006143 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004172 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003531 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003531 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008774 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005509 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005479 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005424 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003565 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003299 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1245 % / 0.5750 %
|
||
|
||
||T1||/||T2|| : 11.9143
|
||
|
||
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 | | 0.668957 |
|
||
| 6 2 | 2 1 | 86 | | -0.211995 |
|
||
| 7 3 | 1 1 | 101 | | -0.668957 |
|
||
| 7 3 | 2 1 | 102 | | 0.211995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006455 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011259 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007038 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005047 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.007671 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003913 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006874 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003414 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004343 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004610 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004033 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003743 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004186 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003371 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003346 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005504 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004096 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011436 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003955 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006242 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003444 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003371 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003346 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005047 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004343 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005504 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004096 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003955 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006242 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003444 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004610 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003743 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004186 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006291 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011259 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005660 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007038 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011436 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006455 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.007671 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003913 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006874 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003414 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004033 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004068 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009079 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005901 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003467 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004496 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004000 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003717 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004960 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004106 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003891 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004093 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008378 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004014 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007822 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004597 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003400 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | -0.003617 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004561 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004600 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009834 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004829 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009348 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003767 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003664 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003899 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006083 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004173 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004068 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004496 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004000 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009079 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005901 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003467 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003717 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004960 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004106 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003891 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004093 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008378 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004014 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003400 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004561 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | 0.003617 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007822 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004597 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004600 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009834 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004829 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009348 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003767 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003664 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003899 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006083 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004173 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004195 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004975 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003976 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005413 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004497 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005478 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003847 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005851 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004030 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004195 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004975 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003976 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005413 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006291 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004497 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005660 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005478 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003847 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005851 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003346
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363247 9.884448
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.093973810718197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.4974 %
|
||
|
||
||T1||/||T2|| : 12.2597
|
||
|
||
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 | | 0.660994 |
|
||
| 6 2 | 2 1 | 86 | | -0.231005 |
|
||
| 7 3 | 1 1 | 101 | | 0.660994 |
|
||
| 7 3 | 2 1 | 102 | | -0.231005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006533 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008489 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005720 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004130 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004863 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003529 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004439 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003832 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011253 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003638 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006925 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003393 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003529 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004130 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004863 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004439 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003832 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003638 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006925 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003393 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003561 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003274 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008489 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008770 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005720 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005511 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011253 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006533 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.005468 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005421 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003296 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003359 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003359 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003986 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008934 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005643 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003451 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008934 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005643 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003451 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003748 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003748 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008465 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004006 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005293 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004802 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003884 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003765 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003377 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003517 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004110 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008465 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004006 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007228 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004393 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003290 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004221 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009496 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004781 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009497 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003859 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003617 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003743 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006142 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006358 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003589 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009497 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003859 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006142 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004170 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003986 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008934 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005643 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003451 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008934 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005643 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003451 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003748 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003748 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005293 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004802 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003884 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003765 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003377 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008465 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004006 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003517 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004110 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008465 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004006 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009497 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003859 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006142 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003290 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006358 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003589 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007228 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004393 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004221 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009496 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004781 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009497 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003859 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003617 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003743 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006142 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004170 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003529 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003529 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008770 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005511 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.005468 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005421 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003561 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003296 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.730728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3975082626 10.8167500600
|
||
2 0.6907504668 18.7962763466
|
||
3 0.7274386449 19.7946124547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.059712331521879
|
||
@@ 6 2 -108.766470127267041
|
||
@@ 6 3 -108.729781949247368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7281 %
|
||
|
||
Double Excitation Contribution : 7.2719 %
|
||
|
||
||T1||/||T2|| : 3.5709
|
||
|
||
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 | | 0.929481 |
|
||
| 6 1 | 2 3 | 34 | | -0.234570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094765 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062099 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5106 %
|
||
|
||
Double Excitation Contribution : 5.4894 %
|
||
|
||
||T1||/||T2|| : 4.1493
|
||
|
||
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 | | 0.962809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0435 %
|
||
|
||
Double Excitation Contribution : 9.9565 %
|
||
|
||
||T1||/||T2|| : 3.0073
|
||
|
||
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 | | 0.926109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124723 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117868 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064524 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064584 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070984 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063108
|
||
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= 0.727439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397514 10.816901
|
||
2 0.690761 18.796567
|
||
3 0.727441 19.794667
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.729779955457545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7297 %
|
||
|
||
Double Excitation Contribution : 7.2703 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
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 | | 0.929490 |
|
||
| 6 1 | 2 3 | 34 | | -0.234569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094746 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062095 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5106 %
|
||
|
||
Double Excitation Contribution : 5.4894 %
|
||
|
||
||T1||/||T2|| : 4.1493
|
||
|
||
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 | | 0.962808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048737 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054815 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063971 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057331 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066908 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049403 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0438 %
|
||
|
||
Double Excitation Contribution : 9.9562 %
|
||
|
||
||T1||/||T2|| : 3.0073
|
||
|
||
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 | | 0.926110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.124722 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.117865 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.064523 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.064586 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.070983 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.079082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063107
|
||
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= 0.690761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397564 10.818259
|
||
2 0.690917 18.800811
|
||
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= 0.690917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397564 10.818255
|
||
2 0.690917 18.800798
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.766303973012924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7510 %
|
||
|
||
Double Excitation Contribution : 7.2490 %
|
||
|
||
||T1||/||T2|| : 3.5770
|
||
|
||
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 | | 0.929604 |
|
||
| 6 1 | 2 3 | 34 | | -0.234572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094537 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.062022 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.147103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192615
|
||
|
||
Printed all double excitations greater than 0.053848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5298 %
|
||
|
||
Double Excitation Contribution : 5.4702 %
|
||
|
||
||T1||/||T2|| : 4.1570
|
||
|
||
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 | | 0.962903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.048654 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054626 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063801 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057153 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066770 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049258 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046777
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397964 10.829154
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397964 10.829145
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.059256841374093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9024 %
|
||
|
||
Double Excitation Contribution : 7.0976 %
|
||
|
||
||T1||/||T2|| : 3.6179
|
||
|
||
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 | | 0.930408 |
|
||
| 6 1 | 2 3 | 34 | | -0.234602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.093131 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.061462 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.145133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192772
|
||
|
||
Printed all double excitations greater than 0.053283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.723009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3471439409 9.4462671519
|
||
2 0.6819356700 18.5564135235
|
||
3 0.7190927727 19.5675097196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.110076653217490
|
||
@@ 6 2 -108.775284924088993
|
||
@@ 6 3 -108.738127821448046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.0102
|
||
|
||
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 | | 0.949002 |
|
||
| 6 1 | 2 3 | 34 | | -0.276361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
|
||
|
||
||T1||/||T2|| : 7.7170
|
||
|
||
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 | | 0.206847 |
|
||
| 5 2 | 1 1 | 49 | | 0.947787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029112 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030360 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6882
|
||
|
||
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 | | 0.906039 |
|
||
| 5 2 | 1 1 | 49 | | -0.240697 |
|
||
| 6 1 | 2 3 | 34 | | 0.272874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054986 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034629
|
||
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= 0.719093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347143 9.446240
|
||
2 0.681941 18.556550
|
||
3 0.719084 19.567269
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.738136672244352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.0102
|
||
|
||
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 | | 0.949003 |
|
||
| 6 1 | 2 3 | 34 | | -0.276358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052796 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026820 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029521 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
|
||
|
||
||T1||/||T2|| : 7.7170
|
||
|
||
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 | | 0.206922 |
|
||
| 5 2 | 1 1 | 49 | | 0.947766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029111 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030359 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028122 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025936 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6882
|
||
|
||
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 | | 0.906023 |
|
||
| 5 2 | 1 1 | 49 | | -0.240769 |
|
||
| 6 1 | 2 3 | 34 | | 0.272868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.058437 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.054985 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.053437 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.037861 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.042253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034629
|
||
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= 0.681941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347206 9.447968
|
||
2 0.682087 18.560536
|
||
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= 0.682087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347206 9.447969
|
||
2 0.682087 18.560531
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.775133599507228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2947 % / 1.2358 %
|
||
|
||
||T1||/||T2|| : 8.0211
|
||
|
||
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 | | 0.949031 |
|
||
| 6 1 | 2 3 | 34 | | -0.276341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052692 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026787 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029470 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.7324
|
||
|
||
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 | | 0.207032 |
|
||
| 5 2 | 1 1 | 49 | | 0.947765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029001 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030265 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028032 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.025865 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025652
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347706 9.461571
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347706 9.461572
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.109514214967632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.2102 %
|
||
|
||
||T1||/||T2|| : 8.1046
|
||
|
||
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 | | 0.949241 |
|
||
| 6 1 | 2 3 | 34 | | -0.276200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051888 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.026510 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029115 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
|
||
Printed all double excitations greater than 0.024492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.730728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3975082626 10.8167500600
|
||
2 0.6907504668 18.7962763466
|
||
3 0.7274386449 19.7946124547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.059712331521879
|
||
@@ 7 2 -108.766470127267013
|
||
@@ 7 3 -108.729781949247155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7281 %
|
||
|
||
Double Excitation Contribution : 7.2719 %
|
||
|
||
||T1||/||T2|| : 3.5709
|
||
|
||
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 | | 0.929481 |
|
||
| 7 1 | 2 3 | 34 | | -0.234570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147397 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062099 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192591
|
||
|
||
Printed all double excitations greater than 0.053933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5106 %
|
||
|
||
Double Excitation Contribution : 5.4894 %
|
||
|
||
||T1||/||T2|| : 4.1493
|
||
|
||
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 | | 0.962809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0435 %
|
||
|
||
Double Excitation Contribution : 9.9565 %
|
||
|
||
||T1||/||T2|| : 3.0073
|
||
|
||
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 | | 0.926109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064524 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117868 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124723 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064584 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063108
|
||
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= 0.727439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397514 10.816901
|
||
2 0.690761 18.796567
|
||
3 0.727441 19.794667
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.729779955457317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7297 %
|
||
|
||
Double Excitation Contribution : 7.2703 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
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 | | 0.929490 |
|
||
| 7 1 | 2 3 | 34 | | -0.234569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147380 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062095 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5106 %
|
||
|
||
Double Excitation Contribution : 5.4894 %
|
||
|
||
||T1||/||T2|| : 4.1493
|
||
|
||
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 | | 0.962808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051632 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048737 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054815 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066908 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049403 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051567 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057331 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0438 %
|
||
|
||
Double Excitation Contribution : 9.9562 %
|
||
|
||
||T1||/||T2|| : 3.0073
|
||
|
||
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 | | 0.926110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.064523 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.117865 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.124722 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.079082 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.064586 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.070983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.189783
|
||
|
||
Printed all double excitations greater than 0.063107
|
||
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= 0.690761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397564 10.818259
|
||
2 0.690917 18.800811
|
||
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= 0.690917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397564 10.818255
|
||
2 0.690917 18.800798
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.766303973012924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7510 %
|
||
|
||
Double Excitation Contribution : 7.2490 %
|
||
|
||
||T1||/||T2|| : 3.5770
|
||
|
||
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 | | 0.929604 |
|
||
| 7 1 | 2 3 | 34 | | -0.234572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.147103 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.062022 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192615
|
||
|
||
Printed all double excitations greater than 0.053848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5298 %
|
||
|
||
Double Excitation Contribution : 5.4702 %
|
||
|
||
||T1||/||T2|| : 4.1570
|
||
|
||
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 | | 0.962903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051455 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.048654 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054626 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066770 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049258 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051430 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057153 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194453
|
||
|
||
Printed all double excitations greater than 0.046777
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397964 10.829154
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397964 10.829145
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.059256841374093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9024 %
|
||
|
||
Double Excitation Contribution : 7.0976 %
|
||
|
||
||T1||/||T2|| : 3.6179
|
||
|
||
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 | | 0.930408 |
|
||
| 7 1 | 2 3 | 34 | | -0.234602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.145133 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.061462 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.093131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192772
|
||
|
||
Printed all double excitations greater than 0.053283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.723009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3471439409 9.4462671519
|
||
2 0.6819356700 18.5564135235
|
||
3 0.7190927727 19.5675097196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.110076653217490
|
||
@@ 7 2 -108.775284924088979
|
||
@@ 7 3 -108.738127821447861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.0102
|
||
|
||
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 | | 0.949002 |
|
||
| 7 1 | 2 3 | 34 | | -0.276361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
|
||
|
||
||T1||/||T2|| : 7.7170
|
||
|
||
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 | | 0.206847 |
|
||
| 5 3 | 1 1 | 57 | | 0.947787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029112 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026179 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6882
|
||
|
||
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 | | 0.906039 |
|
||
| 5 3 | 1 1 | 57 | | -0.240697 |
|
||
| 7 1 | 2 3 | 34 | | 0.272874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054986 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042254 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034629
|
||
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= 0.719093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347143 9.446240
|
||
2 0.681941 18.556550
|
||
3 0.719084 19.567269
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.738136672244167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 1.2391 %
|
||
|
||
||T1||/||T2|| : 8.0102
|
||
|
||
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 | | 0.949003 |
|
||
| 7 1 | 2 3 | 34 | | -0.276358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029521 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026820 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029155 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3712 % / 1.2803 %
|
||
|
||
||T1||/||T2|| : 7.7170
|
||
|
||
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 | | 0.206922 |
|
||
| 5 3 | 1 1 | 57 | | 0.947766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029111 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025936 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026178 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028122 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3049 % / 2.6931 %
|
||
|
||
||T1||/||T2|| : 5.6882
|
||
|
||
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 | | 0.906023 |
|
||
| 5 3 | 1 1 | 57 | | -0.240769 |
|
||
| 7 1 | 2 3 | 34 | | 0.272868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.054985 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.058437 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.042253 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.053437 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.037861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196979
|
||
|
||
|
||
Printed all double excitations greater than 0.034629
|
||
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= 0.681941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347206 9.447968
|
||
2 0.682087 18.560536
|
||
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= 0.682087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347206 9.447969
|
||
2 0.682087 18.560531
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.775133599507214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2947 % / 1.2358 %
|
||
|
||
||T1||/||T2|| : 8.0211
|
||
|
||
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 | | 0.949031 |
|
||
| 7 1 | 2 3 | 34 | | -0.276341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029470 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026787 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029090 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
|
||
Printed all double excitations greater than 0.024743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.7324
|
||
|
||
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 | | 0.207032 |
|
||
| 5 3 | 1 1 | 57 | | 0.947765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029001 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.025865 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026086 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028032 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025652
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347706 9.461571
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347706 9.461572
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.109514214967646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 1.2102 %
|
||
|
||
||T1||/||T2|| : 8.1046
|
||
|
||
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 | | 0.949241 |
|
||
| 7 1 | 2 3 | 34 | | -0.276200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029115 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.026510 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028621 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
|
||
Printed all double excitations greater than 0.024492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.879497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4395872322 11.9617770683
|
||
2 0.4523398325 12.3087929769
|
||
3 0.8688007905 23.6412721112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.017633361948896
|
||
@@ 8 2 -109.004880761567179
|
||
@@ 8 3 -108.588419803651973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2923 %
|
||
|
||
Double Excitation Contribution : 2.7077 %
|
||
|
||
||T1||/||T2|| : 5.9944
|
||
|
||
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 | | -0.669259 |
|
||
| 7 2 | 1 1 | 25 | | 0.669259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010523 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008166 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006955 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008327 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011079 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012501 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009063 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006665 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009936 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009724 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011678 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011079 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009936 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009724 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012501 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009063 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006665 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011678 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006955 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008327 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010523 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008166 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017997 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017997 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006901 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006901 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007162 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009848 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010257 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017258 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007984 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017258 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007984 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009050 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009050 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019447 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019447 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012354 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012354 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009068 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017997 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017997 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006901 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006901 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017258 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007984 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007162 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009848 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010257 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017258 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007984 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019447 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009050 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009050 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012354 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019447 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012354 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009068 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007872 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009316 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007071 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008805 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008236 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012373 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012567 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011079 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008542 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006848 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008275 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007804 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010859 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011678 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012766 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006982 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015348 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010130 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007093 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008816 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015348 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010130 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012567 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011079 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008542 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006848 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007804 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010859 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011678 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007872 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009316 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007071 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012766 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007093 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012373 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008275 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008816 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008805 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008236 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.197274
|
||
|
||
Printed all double excitations greater than 0.006582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8833 %
|
||
|
||
Double Excitation Contribution : 4.1167 %
|
||
|
||
||T1||/||T2|| : 4.8261
|
||
|
||
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 | | 0.668616 |
|
||
| 7 2 | 1 1 | 25 | | 0.668616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070346 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195840
|
||
|
||
Printed all double excitations greater than 0.040580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0079 %
|
||
|
||
Double Excitation Contribution : 7.9921 %
|
||
|
||
||T1||/||T2|| : 3.3930
|
||
|
||
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 | | 0.652076 |
|
||
| 7 2 | 2 1 | 26 | | 0.651945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069180 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063585 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056884 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056894 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063598 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.191842
|
||
|
||
Printed all double excitations greater than 0.056541
|
||
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= 0.868801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439633 11.963021
|
||
2 0.452397 12.310345
|
||
3 0.868857 23.642808
|
||
|
||
Converged root to diff. -0.000056 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.588363376692854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2930 %
|
||
|
||
Double Excitation Contribution : 2.7070 %
|
||
|
||
||T1||/||T2|| : 5.9951
|
||
|
||
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 | | -0.669262 |
|
||
| 7 2 | 1 1 | 25 | | 0.669262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010521 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008164 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006954 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008329 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008126 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009763 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007950 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011075 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012500 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010842 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009062 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010733 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006666 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017971 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009935 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010733 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009725 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011677 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008115 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009763 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007950 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011075 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017971 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009935 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010733 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009725 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012500 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010842 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009062 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010733 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006666 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011677 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008115 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006954 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008329 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008126 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010521 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008164 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008080 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017995 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011643 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006716 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017995 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011643 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006716 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006902 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006902 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.007161 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009846 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010256 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008488 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007955 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017254 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007985 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017254 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007985 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009049 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009049 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007159 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007159 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019445 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007736 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019445 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007736 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012353 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012353 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009066 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008080 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017995 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011643 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006716 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017995 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011643 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006716 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006902 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006902 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017254 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007985 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.007161 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009846 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010256 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008488 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007955 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017254 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007985 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019445 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007736 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009049 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007159 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009049 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007159 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012353 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019445 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007736 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012353 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009066 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009763 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007950 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007860 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009317 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010733 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007074 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008802 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008235 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012369 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012557 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011075 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008539 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006847 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008274 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007799 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010857 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011677 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008115 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012757 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006981 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.015334 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016445 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010733 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010132 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007091 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008813 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009763 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007950 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.015334 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016445 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010733 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010132 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012557 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011075 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008539 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006847 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007799 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010857 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011677 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007860 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009317 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010733 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007074 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008115 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012757 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007091 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012369 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008274 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008813 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008802 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008235 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.197274
|
||
|
||
Printed all double excitations greater than 0.006581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8859 %
|
||
|
||
Double Excitation Contribution : 4.1141 %
|
||
|
||
||T1||/||T2|| : 4.8277
|
||
|
||
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 | | 0.668622 |
|
||
| 7 2 | 1 1 | 25 | | 0.668622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070292 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0159 %
|
||
|
||
Double Excitation Contribution : 7.9841 %
|
||
|
||
||T1||/||T2|| : 3.3948
|
||
|
||
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 | | 0.652103 |
|
||
| 7 2 | 2 1 | 26 | | 0.651973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.069133 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.063538 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.056847 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.056858 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.063552 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.069144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.191850
|
||
|
||
Printed all double excitations greater than 0.056512
|
||
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= 0.452397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441184 12.005223
|
||
2 0.454265 12.361173
|
||
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= 0.454265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441178 12.005072
|
||
2 0.454258 12.360988
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.002962620977627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3176 %
|
||
|
||
Double Excitation Contribution : 2.6824 %
|
||
|
||
||T1||/||T2|| : 6.0232
|
||
|
||
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 | | -0.669244 |
|
||
| 7 2 | 1 1 | 25 | | 0.669244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010483 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008169 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008331 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009714 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007939 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012474 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010876 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009110 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006718 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017929 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009758 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009714 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007939 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017929 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009758 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012474 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010876 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009110 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006718 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008331 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010483 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008169 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017898 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011629 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017898 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011629 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006888 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006888 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006986 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009757 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010171 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008420 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017076 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017076 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009013 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009013 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019328 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007707 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019328 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007707 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017898 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011629 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017898 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011629 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006888 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006888 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017076 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006986 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009757 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010171 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008420 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017076 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019328 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007707 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009013 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009013 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019328 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007707 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009714 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007939 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007459 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009372 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007155 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008675 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008206 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012223 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012208 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006791 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008252 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007600 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010717 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012527 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006945 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014890 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016425 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010195 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007051 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008700 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009714 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007939 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014890 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016425 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010195 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012208 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006791 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007600 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010717 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007459 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009372 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007155 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012527 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007051 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012223 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008252 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008700 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008675 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008206 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.197299
|
||
|
||
Printed all double excitations greater than 0.006551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9853 %
|
||
|
||
Double Excitation Contribution : 4.0147 %
|
||
|
||
||T1||/||T2|| : 4.8896
|
||
|
||
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 | | 0.668875 |
|
||
| 7 2 | 1 1 | 25 | | 0.668875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067974 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
Printed all double excitations greater than 0.040073
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441220 12.006194
|
||
|
||
Converged root to diff. -0.000041 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.016001070540000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3180 %
|
||
|
||
Double Excitation Contribution : 2.6820 %
|
||
|
||
||T1||/||T2|| : 6.0237
|
||
|
||
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 | | -0.669243 |
|
||
| 7 2 | 1 1 | 25 | | 0.669243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010482 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008168 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.006935 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008332 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008123 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009713 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007938 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010960 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012477 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010873 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009111 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010718 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006719 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017926 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009957 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010718 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009759 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011609 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008096 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009713 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007938 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010960 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017926 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009957 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010718 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009759 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012477 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.010873 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009111 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010718 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.006719 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011609 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008096 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.006935 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008332 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008123 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010482 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008168 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008077 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017895 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011628 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.006706 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017895 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011628 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.006706 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006889 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006889 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006982 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009756 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010169 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008419 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007946 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.017075 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007981 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.017075 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.007981 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.009012 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009012 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.007140 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.007140 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019327 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007708 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019327 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007708 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012334 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012334 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009014 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008077 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017895 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011628 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.006706 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017895 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011628 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.006706 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006889 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006889 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.017075 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007981 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006982 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009756 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010169 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008419 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007946 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.017075 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.007981 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019327 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007708 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009012 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.007140 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.009012 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.007140 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012334 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019327 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007708 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012334 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009014 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009713 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007938 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.007452 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009370 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010718 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007157 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.008669 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008205 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.012216 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.012202 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010960 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.008442 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.006788 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008250 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007595 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.010715 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011609 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008096 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012522 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006944 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014883 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016423 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010718 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010196 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007049 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008696 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009713 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007938 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014883 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016423 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010718 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010196 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.012202 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010960 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.008442 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.006788 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007595 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.010715 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011609 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.007452 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009370 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010718 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007157 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008096 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012522 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007049 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.012216 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008250 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.008696 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.008669 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008205 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.197300
|
||
|
||
Printed all double excitations greater than 0.006551
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.869353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4037690557 10.9871149072
|
||
2 0.4328337705 11.7780060290
|
||
3 0.8274605015 22.5163456256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.053451538396530
|
||
@@ 8 2 -109.024386823581253
|
||
@@ 8 3 -108.629760092588981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1268 % / 0.5825 %
|
||
|
||
||T1||/||T2|| : 11.8318
|
||
|
||
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 | | 0.669066 |
|
||
| 6 3 | 2 1 | 42 | | -0.211630 |
|
||
| 7 2 | 1 1 | 25 | | 0.669066 |
|
||
| 7 2 | 2 1 | 26 | | -0.211630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005148 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003540 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004391 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003392 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003861 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006674 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006770 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005580 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003959 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003392 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006496 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006674 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006770 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005740 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005580 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003959 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003861 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005148 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003540 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004391 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004071 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009147 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003475 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004523 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005109 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005006 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004134 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003897 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008486 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004419 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004168 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007954 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004654 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003412 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004586 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003630 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004677 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009926 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004865 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003884 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003700 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003923 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009427 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003790 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006099 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004200 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004071 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004523 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009147 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003475 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008486 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005109 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005006 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004134 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003897 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004419 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004168 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009427 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003790 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003412 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004586 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003630 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006099 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007954 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004654 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004677 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009926 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004865 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003884 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003700 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003923 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004200 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004226 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005010 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003984 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003642 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005487 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003377 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005867 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003377 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005665 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005483 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004142 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003935 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005107 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005897 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004040 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004056 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006364 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003477 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009569 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006124 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003761 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003466 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004412 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004226 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005011 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003984 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009569 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006124 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003761 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003377 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005665 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005483 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004142 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005107 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005897 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006496 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003642 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005740 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005487 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003377 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004040 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004056 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006364 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003466 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005867 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003935 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004412 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1573 % / 1.0701 %
|
||
|
||
||T1||/||T2|| : 8.9707
|
||
|
||
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 | | 0.673643 |
|
||
| 7 2 | 1 1 | 25 | | -0.673643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036087 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9004 % / 93.0492 %
|
||
|
||
||T1||/||T2|| : 0.2538
|
||
|
||
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 | | 0.172982 |
|
||
| 6 3 | 2 1 | 42 | | -0.062528 |
|
||
| 7 2 | 2 1 | 26 | | -0.062581 |
|
||
| 8 1 | 1 3 | 17 | | -0.136466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629860 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9219
|
||
|
||
|
||
Printed all single excitations greater than 0.049195
|
||
|
||
|
||
Printed all double excitations greater than 0.193855
|
||
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= 0.827461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403908 10.990887
|
||
2 0.433043 11.783688
|
||
3 0.828621 22.547915
|
||
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= 0.828621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403905 10.990804
|
||
2 0.433038 11.783575
|
||
3 0.828591 22.547121
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.628629100560261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.5818 %
|
||
|
||
||T1||/||T2|| : 11.8395
|
||
|
||
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 | | 0.669053 |
|
||
| 6 3 | 2 1 | 42 | | -0.211672 |
|
||
| 7 2 | 1 1 | 25 | | 0.669054 |
|
||
| 7 2 | 2 1 | 26 | | -0.211671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005144 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003541 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004390 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003389 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003469 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005283 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003862 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006670 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006768 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005579 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003960 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003389 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006477 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006670 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006768 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005732 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005579 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003960 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003469 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005283 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003862 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005144 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003541 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004390 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004070 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009140 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005911 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003474 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004520 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004005 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003733 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005104 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005001 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004132 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003896 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008477 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004018 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004418 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004163 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007944 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004650 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003410 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004584 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003628 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004669 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009919 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004862 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003880 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003697 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003921 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009420 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003788 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006098 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004197 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004070 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004520 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004005 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009140 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005911 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003474 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003733 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008477 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004018 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005104 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005001 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004132 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003896 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004418 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004163 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009420 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003788 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003410 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004584 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003628 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006098 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007944 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004650 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004669 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009919 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004862 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003880 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003697 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003921 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004197 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004223 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005007 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003983 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003625 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004363 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005486 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003380 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005855 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005651 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005477 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004139 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003932 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005101 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005893 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004039 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.004047 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006353 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003474 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009548 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006123 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003764 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003463 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004404 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004223 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005007 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003983 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009548 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006123 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003764 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005651 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005477 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004139 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005101 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005893 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006477 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003625 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004363 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005732 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005486 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003380 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004039 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.004047 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006353 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003463 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005855 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003932 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004404 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 1.0666 %
|
||
|
||
||T1||/||T2|| : 8.9846
|
||
|
||
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 | | 0.673643 |
|
||
| 7 2 | 1 1 | 25 | | -0.673644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035939 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8975 % / 92.9455 %
|
||
|
||
||T1||/||T2|| : 0.2561
|
||
|
||
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 | | 0.174185 |
|
||
| 6 3 | 2 1 | 42 | | -0.064488 |
|
||
| 7 2 | 2 1 | 26 | | -0.064476 |
|
||
| 8 1 | 1 3 | 17 | | -0.136790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.629433 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.629433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
|
||
Printed all single excitations greater than 0.049627
|
||
|
||
|
||
Printed all double excitations greater than 0.193745
|
||
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= 0.433038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405039 11.021672
|
||
2 0.434745 11.830021
|
||
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= 0.434745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405036 11.021578
|
||
2 0.434741 11.829897
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.022479873958105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1247 % / 0.5754 %
|
||
|
||
||T1||/||T2|| : 11.9101
|
||
|
||
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 | | 0.668960 |
|
||
| 6 3 | 2 1 | 42 | | -0.211984 |
|
||
| 7 2 | 1 1 | 25 | | 0.668960 |
|
||
| 7 2 | 2 1 | 26 | | -0.211984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 1.0383 %
|
||
|
||
||T1||/||T2|| : 9.1007
|
||
|
||
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 | | 0.673649 |
|
||
| 7 2 | 1 1 | 25 | | -0.673649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034767 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021845
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405095 11.023201
|
||
|
||
Converged root to diff. -0.000060 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.052125388015824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1247 % / 0.5754 %
|
||
|
||
||T1||/||T2|| : 11.9101
|
||
|
||
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 | | 0.668960 |
|
||
| 6 3 | 2 1 | 42 | | -0.211984 |
|
||
| 7 2 | 1 1 | 25 | | 0.668960 |
|
||
| 7 2 | 2 1 | 26 | | -0.211984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005108 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003539 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004379 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003372 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003470 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005294 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003867 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006613 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006748 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005571 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003968 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003372 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006302 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006613 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006748 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005664 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005571 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003968 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003470 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005294 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.003867 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005108 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003539 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004379 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004067 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009082 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005901 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003467 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004497 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004000 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003719 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005062 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004963 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004108 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003891 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008382 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004014 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004350 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004096 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007827 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004599 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003401 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004563 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003618 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004604 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.009838 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004831 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003849 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003666 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003900 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009351 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003768 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006084 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004175 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004067 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004497 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004000 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009082 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005901 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003467 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003719 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008382 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004014 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005062 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004963 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004108 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003891 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004350 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004096 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009351 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003768 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003401 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004563 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003618 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006084 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007827 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004599 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004604 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.009838 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004831 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003849 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003666 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003900 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004175 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004197 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004977 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003976 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003479 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004365 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005478 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003405 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005781 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005512 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005416 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004098 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003913 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005050 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005853 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004030 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003961 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.006248 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003455 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.009335 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006112 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003788 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003444 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004348 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004197 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004977 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003976 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009335 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006112 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003788 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005512 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005416 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004098 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005050 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005853 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006302 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003479 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004365 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005664 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005478 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003405 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004030 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003961 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.006248 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003444 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005781 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003913 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004348 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.003347
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total MP2 energy: -109.4356286813
|
||
Total CC2 energy: -109.4406968140
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5979646 | 16.27145 | 131238.063 | 94.85 |
|
||
| ^1Ag | 2 | 0.6857630 | 18.66056 | 150507.582 | 96.16 |
|
||
| ^1Ag | 3 | 0.7143944 | 19.43966 | 156791.450 | 92.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5559905 | 15.12927 | 122025.798 | 98.56 |
|
||
| ^3Ag | 2 | 0.6610851 | 17.98904 | 145091.398 | 98.71 |
|
||
| ^3Ag | 3 | 0.6969855 | 18.96594 | 152970.629 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 |
|
||
| ^1B3u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 |
|
||
| ^1B3u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 |
|
||
| ^3B3u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 |
|
||
| ^3B3u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5388657 | 14.66328 | 118267.360 | 94.01 |
|
||
| ^1B2u | 2 | 0.6347936 | 17.27361 | 139321.099 | 95.18 |
|
||
| ^1B2u | 3 | 0.6678375 | 18.17278 | 146573.385 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4444441 | 12.09394 | 97544.193 | 98.71 |
|
||
| ^3B2u | 2 | 0.6209800 | 16.89772 | 136289.345 | 98.53 |
|
||
| ^3B2u | 3 | 0.6599639 | 17.95853 | 144845.326 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7194709 | 19.57780 | 157905.601 | 96.94 |
|
||
| ^1B1g | 2 | 0.7242650 | 19.70825 | 158957.800 | 97.08 |
|
||
| ^1B1g | 3 | 0.9772083 | 26.59119 | 214472.439 | 95.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7118968 | 19.37170 | 156243.289 | 99.11 |
|
||
| ^3B1g | 2 | 0.7249539 | 19.72700 | 159108.998 | 99.02 |
|
||
| ^3B1g | 3 | 0.9688095 | 26.36265 | 212629.095 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4707791 | 12.81055 | 103324.075 | 97.78 |
|
||
| ^1B1u | 2 | 0.5954777 | 16.20377 | 130692.243 | 95.80 |
|
||
| ^1B1u | 3 | 0.6263676 | 17.04433 | 137471.806 | 95.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3767918 | 10.25303 | 82696.242 | 99.51 |
|
||
| ^3B1u | 2 | 0.4168475 | 11.34300 | 91487.451 | 99.48 |
|
||
| ^3B1u | 3 | 0.5831658 | 15.86875 | 127990.100 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 |
|
||
| ^1B2g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 |
|
||
| ^1B2g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 |
|
||
| ^3B2g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 |
|
||
| ^3B2g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4013036 | 10.92003 | 88075.958 | 95.58 |
|
||
| ^1B3g | 2 | 0.7065728 | 19.22682 | 155074.806 | 96.51 |
|
||
| ^1B3g | 3 | 0.7286224 | 19.82683 | 159914.141 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3519982 | 9.57836 | 77254.678 | 98.91 |
|
||
| ^3B3g | 2 | 0.6952718 | 18.91931 | 152594.519 | 98.83 |
|
||
| ^3B3g | 3 | 0.7257602 | 19.74894 | 159285.952 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4530914 | 12.32924 | 99442.060 | 98.10 |
|
||
| ^1Au | 2 | 0.4707790 | 12.81055 | 103324.052 | 97.78 |
|
||
| ^1Au | 3 | 0.8889127 | 24.18855 | 195093.789 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4168470 | 11.34298 | 91487.336 | 99.48 |
|
||
| ^3Au | 2 | 0.4525766 | 12.31523 | 99329.071 | 99.31 |
|
||
| ^3Au | 3 | 0.8789742 | 23.91811 | 192912.546 | 98.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8427321943
|
||
2 ^1Ag -108.7549338044
|
||
3 ^1Ag -108.7263023945
|
||
1 ^3Ag -108.8847063636
|
||
2 ^3Ag -108.7796117543
|
||
3 ^3Ag -108.7437113400
|
||
1 ^1B3u -108.9018310694
|
||
2 ^1B3u -108.8059031753
|
||
3 ^1B3u -108.7728593281
|
||
1 ^3B3u -108.9962527631
|
||
2 ^3B3u -108.8197168614
|
||
3 ^3B3u -108.7807329450
|
||
1 ^1B2u -108.9018310694
|
||
2 ^1B2u -108.8059031753
|
||
3 ^1B2u -108.7728593281
|
||
1 ^3B2u -108.9962527631
|
||
2 ^3B2u -108.8197168614
|
||
3 ^3B2u -108.7807329450
|
||
1 ^1B1g -108.7212259499
|
||
2 ^1B1g -108.7164317783
|
||
3 ^1B1g -108.4634884726
|
||
1 ^3B1g -108.7288000026
|
||
2 ^3B1g -108.7157428702
|
||
3 ^3B1g -108.4718873625
|
||
1 ^1B1u -108.9699176840
|
||
2 ^1B1u -108.8452191345
|
||
3 ^1B1u -108.8143291740
|
||
1 ^3B1u -109.0639050099
|
||
2 ^3B1u -109.0238493132
|
||
3 ^3B1u -108.8575310018
|
||
1 ^1B2g -109.0393932165
|
||
2 ^1B2g -108.7341240035
|
||
3 ^1B2g -108.7120743691
|
||
1 ^3B2g -109.0886985974
|
||
2 ^3B2g -108.7454250231
|
||
3 ^3B2g -108.7149366110
|
||
1 ^1B3g -109.0393932165
|
||
2 ^1B3g -108.7341240035
|
||
3 ^1B3g -108.7120743691
|
||
1 ^3B3g -109.0886985974
|
||
2 ^3B3g -108.7454250231
|
||
3 ^3B3g -108.7149366110
|
||
1 ^1Au -108.9876054479
|
||
2 ^1Au -108.9699177895
|
||
3 ^1Au -108.5517840990
|
||
1 ^3Au -109.0238498359
|
||
2 ^3Au -108.9881202616
|
||
3 ^3Au -108.5617225704
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total RSTAR energy: -109.4406968140
|
||
Total CCSD energy: -109.4385054930
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6038603 | 16.43187 | 132532.011 | 94.26 |
|
||
| ^1Ag | 2 | 0.6827286 | 18.57799 | 149841.616 | 94.59 |
|
||
| ^1Ag | 3 | 0.7303284 | 19.87325 | 160288.545 | 92.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5588077 | 15.20593 | 122644.108 | 98.58 |
|
||
| ^3Ag | 2 | 0.6611016 | 17.98949 | 145095.019 | 98.49 |
|
||
| ^3Ag | 3 | 0.6909892 | 18.80277 | 151654.607 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 |
|
||
| ^1B3u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 |
|
||
| ^1B3u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 |
|
||
| ^3B3u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 |
|
||
| ^3B3u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5300450 | 14.42326 | 116331.435 | 90.01 |
|
||
| ^1B2u | 2 | 0.6389870 | 17.38772 | 140241.435 | 94.57 |
|
||
| ^1B2u | 3 | 0.6604671 | 17.97222 | 144955.779 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4401422 | 11.97688 | 96600.056 | 98.38 |
|
||
| ^3B2u | 2 | 0.6228240 | 16.94790 | 136694.075 | 98.56 |
|
||
| ^3B2u | 3 | 0.6523089 | 17.75023 | 143165.244 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7092820 | 19.30055 | 155669.413 | 95.73 |
|
||
| ^1B1g | 2 | 0.7143221 | 19.43769 | 156775.570 | 96.03 |
|
||
| ^1B1g | 3 | 0.9027812 | 24.56593 | 198137.568 | 12.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7022896 | 19.11027 | 154134.741 | 98.86 |
|
||
| ^3B1g | 2 | 0.7146664 | 19.44706 | 156851.137 | 98.73 |
|
||
| ^3B1g | 3 | 0.9390415 | 25.55262 | 206095.788 | 3.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4587673 | 12.48369 | 100687.775 | 96.57 |
|
||
| ^1B1u | 2 | 0.5962969 | 16.22606 | 130872.042 | 95.23 |
|
||
| ^1B1u | 3 | 0.6329829 | 17.22434 | 138923.678 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3628529 | 9.87373 | 79636.996 | 99.42 |
|
||
| ^3B1u | 2 | 0.4062210 | 11.05384 | 89155.199 | 99.38 |
|
||
| ^3B1u | 3 | 0.5861763 | 15.95067 | 128650.821 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 |
|
||
| ^1B2g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 |
|
||
| ^1B2g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 |
|
||
| ^3B2g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 |
|
||
| ^3B2g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4002767 | 10.89208 | 87850.581 | 94.40 |
|
||
| ^1B3g | 2 | 0.7008176 | 19.07022 | 153811.674 | 95.79 |
|
||
| ^1B3g | 3 | 0.7307281 | 19.88412 | 160376.280 | 92.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3495553 | 9.51188 | 76718.527 | 98.79 |
|
||
| ^3B3g | 2 | 0.6906715 | 18.79413 | 151584.861 | 98.75 |
|
||
| ^3B3g | 3 | 0.7230087 | 19.67407 | 158682.069 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4443869 | 12.09238 | 97531.651 | 97.54 |
|
||
| ^1Au | 2 | 0.4587672 | 12.48369 | 100687.764 | 96.57 |
|
||
| ^1Au | 3 | 0.8794965 | 23.93232 | 193027.175 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4062209 | 11.05383 | 89155.172 | 99.38 |
|
||
| ^3Au | 2 | 0.4392934 | 11.95378 | 96413.764 | 99.01 |
|
||
| ^3Au | 3 | 0.8693532 | 23.65630 | 190800.973 | 98.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8346452119
|
||
2 ^1Ag -108.7557768516
|
||
3 ^1Ag -108.7081771403
|
||
1 ^3Ag -108.8796978139
|
||
2 ^3Ag -108.7774039349
|
||
3 ^3Ag -108.7475162555
|
||
1 ^1B3u -108.9084604676
|
||
2 ^1B3u -108.7995184914
|
||
3 ^1B3u -108.7780383630
|
||
1 ^3B3u -108.9983632468
|
||
2 ^3B3u -108.8156814553
|
||
3 ^3B3u -108.7861966365
|
||
1 ^1B2u -108.9084604676
|
||
2 ^1B2u -108.7995184914
|
||
3 ^1B2u -108.7780383630
|
||
1 ^3B2u -108.9983632468
|
||
2 ^3B2u -108.8156814553
|
||
3 ^3B2u -108.7861966365
|
||
1 ^1B1g -108.7292234502
|
||
2 ^1B1g -108.7241834279
|
||
3 ^1B1g -108.5357242973
|
||
1 ^3B1g -108.7362159339
|
||
2 ^3B1g -108.7238391231
|
||
3 ^3B1g -108.4994639796
|
||
1 ^1B1u -108.9797382318
|
||
2 ^1B1u -108.8422085901
|
||
3 ^1B1u -108.8055226349
|
||
1 ^3B1u -109.0756526364
|
||
2 ^3B1u -109.0322845136
|
||
3 ^3B1u -108.8523292164
|
||
1 ^1B2g -109.0382287924
|
||
2 ^1B2g -108.7376879335
|
||
3 ^1B2g -108.7077773889
|
||
1 ^3B2g -109.0889501604
|
||
2 ^3B2g -108.7478340389
|
||
3 ^3B2g -108.7154967830
|
||
1 ^1B3g -109.0382287924
|
||
2 ^1B3g -108.7376879335
|
||
3 ^1B3g -108.7077773889
|
||
1 ^3B3g -109.0889501604
|
||
2 ^3B3g -108.7478340389
|
||
3 ^3B3g -108.7154967830
|
||
1 ^1Au -108.9941185879
|
||
2 ^1Au -108.9797382782
|
||
3 ^1Au -108.5590089612
|
||
1 ^3Au -109.0322846349
|
||
2 ^3Au -108.9992120553
|
||
3 ^3Au -108.5691522850
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total RSTAR energy: -109.4385054930
|
||
Total CC3 energy: -109.4572205941
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5986572 | 16.29029 | 131390.063 | 92.39 |
|
||
| ^1Ag | 2 | 0.6774547 | 18.43448 | 148684.119 | 92.98 |
|
||
| ^1Ag | 3 | 0.7252913 | 19.73618 | 159183.036 | 88.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5545146 | 15.08911 | 121701.879 | 98.18 |
|
||
| ^3Ag | 2 | 0.6573912 | 17.88852 | 144280.681 | 98.03 |
|
||
| ^3Ag | 3 | 0.6835097 | 18.59925 | 150013.044 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 |
|
||
| ^1B3u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 |
|
||
| ^1B3u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 |
|
||
| ^3B3u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 |
|
||
| ^3B3u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5241381 | 14.26252 | 115035.011 | 85.35 |
|
||
| ^1B2u | 2 | 0.6346551 | 17.26984 | 139290.687 | 92.90 |
|
||
| ^1B2u | 3 | 0.6508547 | 17.71066 | 142846.091 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4388700 | 11.94226 | 96320.827 | 97.82 |
|
||
| ^3B2u | 2 | 0.6183464 | 16.82606 | 135711.342 | 98.17 |
|
||
| ^3B2u | 3 | 0.6445782 | 17.53987 | 141468.570 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7005691 | 19.06346 | 153757.153 | 94.50 |
|
||
| ^1B1g | 2 | 0.7053677 | 19.19403 | 154810.322 | 94.78 |
|
||
| ^1B1g | 3 | 0.7899179 | 21.49476 | 173366.927 | 2.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6940669 | 18.88652 | 152330.076 | 98.49 |
|
||
| ^3B1g | 2 | 0.7059581 | 19.21010 | 154939.882 | 98.31 |
|
||
| ^3B1g | 3 | 0.7663634 | 20.85381 | 168197.319 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4542573 | 12.36097 | 99697.963 | 95.98 |
|
||
| ^1B1u | 2 | 0.5879671 | 15.99940 | 129043.853 | 94.30 |
|
||
| ^1B1u | 3 | 0.6232829 | 16.96039 | 136794.778 | 92.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3632468 | 9.88445 | 79723.453 | 99.34 |
|
||
| ^3B1u | 2 | 0.4051065 | 11.02351 | 88910.594 | 99.30 |
|
||
| ^3B1u | 3 | 0.5814475 | 15.82199 | 127612.978 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 |
|
||
| ^1B2g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 |
|
||
| ^1B2g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 |
|
||
| ^3B2g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 |
|
||
| ^3B2g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3979638 | 10.82914 | 87342.947 | 92.90 |
|
||
| ^1B3g | 2 | 0.6909166 | 18.80080 | 151638.669 | 94.53 |
|
||
| ^1B3g | 3 | 0.7274406 | 19.79467 | 159654.765 | 90.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3477064 | 9.46157 | 76312.729 | 98.50 |
|
||
| ^3B3g | 2 | 0.6820870 | 18.56053 | 149700.790 | 98.35 |
|
||
| ^3B3g | 3 | 0.7190839 | 19.56727 | 157820.677 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4412195 | 12.00619 | 96836.491 | 97.32 |
|
||
| ^1Au | 2 | 0.4542580 | 12.36099 | 99698.100 | 95.99 |
|
||
| ^1Au | 3 | 0.8688572 | 23.64281 | 190692.116 | 92.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4050952 | 11.02320 | 88908.120 | 99.30 |
|
||
| ^3Au | 2 | 0.4347407 | 11.82990 | 95414.558 | 98.81 |
|
||
| ^3Au | 3 | 0.8285915 | 22.54712 | 181854.811 | 6.16 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8585634112
|
||
2 ^1Ag -108.7797658951
|
||
3 ^1Ag -108.7319293073
|
||
1 ^3Ag -108.9027060292
|
||
2 ^3Ag -108.7998294370
|
||
3 ^3Ag -108.7737108678
|
||
1 ^1B3u -108.9330825155
|
||
2 ^1B3u -108.8225655203
|
||
3 ^1B3u -108.8063659071
|
||
1 ^3B3u -109.0183506126
|
||
2 ^3B3u -108.8388742179
|
||
3 ^3B3u -108.8126423572
|
||
1 ^1B2u -108.9330825155
|
||
2 ^1B2u -108.8225655203
|
||
3 ^1B2u -108.8063659071
|
||
1 ^3B2u -109.0183506126
|
||
2 ^3B2u -108.8388742179
|
||
3 ^3B2u -108.8126423572
|
||
1 ^1B1g -108.7566514520
|
||
2 ^1B1g -108.7518528595
|
||
3 ^1B1g -108.6673027436
|
||
1 ^3B1g -108.7631536937
|
||
2 ^3B1g -108.7512625410
|
||
3 ^3B1g -108.6908572148
|
||
1 ^1B1u -109.0029632445
|
||
2 ^1B1u -108.8692535340
|
||
3 ^1B1u -108.8339377184
|
||
1 ^3B1u -109.0939738107
|
||
2 ^3B1u -109.0521141168
|
||
3 ^3B1u -108.8757730767
|
||
1 ^1B2g -109.0592568414
|
||
2 ^1B2g -108.7663039730
|
||
3 ^1B2g -108.7297799555
|
||
1 ^3B2g -109.1095142150
|
||
2 ^3B2g -108.7751335995
|
||
3 ^3B2g -108.7381366722
|
||
1 ^1B3g -109.0592568414
|
||
2 ^1B3g -108.7663039730
|
||
3 ^1B3g -108.7297799555
|
||
1 ^3B3g -109.1095142150
|
||
2 ^3B3g -108.7751335995
|
||
3 ^3B3g -108.7381366722
|
||
1 ^1Au -109.0160010705
|
||
2 ^1Au -109.0029626210
|
||
3 ^1Au -108.5883633767
|
||
1 ^3Au -109.0521253880
|
||
2 ^3Au -109.0224798740
|
||
3 ^3Au -108.6286291006
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 83775.748 21426.546
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:33:45 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 23 hours 16 minutes 20 seconds
|
||
Total wall time used in DALTON: 5 hours 57 minutes 8 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 00:33:45 2020
|
||
Host name : nazare051.cluster
|