18304 lines
846 KiB
Plaintext
18304 lines
846 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:25:55 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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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-pVDZ
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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 1.800
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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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--------------------------------------------------------------------------------
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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-pVDZ"
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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 0.90000000 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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||
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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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|
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* Character table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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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
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 0.9000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
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: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.352441 0.000000 1.000000 0.000000
|
||
IC 6.352441 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 79556.66 MHz ( 2.653724 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 27.222222222222 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-15.739570 -1.408941 -0.438186
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.712937 -0.799365 -0.178601
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.338930
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.338930
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:55 2019
|
||
Host name : nazare089.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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** 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 )
|
||
@ 1 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002294
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983742
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990703
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990312
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990415
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990412
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990413
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990413
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.880819039911 2.32D-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 -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571
|
||
1.71569162 2.88087695 3.86495593
|
||
|
||
2 B3u -0.67958812 0.82265017 2.05606157
|
||
|
||
3 B2u -0.67958812 0.82265017 2.05606157
|
||
|
||
4 B1g 1.71569162
|
||
|
||
5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008
|
||
2.40865720 3.83749571 4.41216342
|
||
|
||
6 B2g 0.25913574 1.09301025 3.16697195
|
||
|
||
7 B3g 0.25913574 1.09301025 3.16697195
|
||
|
||
8 Au 2.40865720
|
||
|
||
E(LUMO) : 0.25913574 au (symmetry 7)
|
||
- E(HOMO) : -0.63691577 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.89605150 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.030 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.880819039911
|
||
@ Nuclear repulsion: 27.222222222222
|
||
@ Electronic energy: -136.103041262133
|
||
|
||
@ Final gradient norm: 0.000000231800
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:55 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 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 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863
|
||
2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215
|
||
3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933
|
||
4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770
|
||
5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676
|
||
6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257
|
||
7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257
|
||
8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526
|
||
|
||
Orbital 8
|
||
1 N :s 0.5017
|
||
2 N :s 3.0097
|
||
3 N :s -0.9937
|
||
4 N :pz -0.1497
|
||
5 N :pz 0.2152
|
||
6 N :dxx -0.4174
|
||
7 N :dyy -0.4174
|
||
8 N :dzz -0.7726
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6495 -0.8733 0.5216
|
||
2 N :px -0.0797 1.0194 -0.3422
|
||
3 N :dxz -0.0508 0.1002 0.6080
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6495 -0.8733 0.5216
|
||
2 N :py -0.0797 1.0194 -0.3422
|
||
3 N :dyz -0.0508 0.1002 0.6080
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6284
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380
|
||
2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047
|
||
3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902
|
||
4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374
|
||
5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959
|
||
6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571
|
||
7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571
|
||
8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418
|
||
|
||
Orbital 8
|
||
1 N :s -0.3710
|
||
2 N :s 0.2420
|
||
3 N :s 5.3946
|
||
4 N :pz 0.9365
|
||
5 N :pz -2.1013
|
||
6 N :dxx -0.6357
|
||
7 N :dyy -0.6357
|
||
8 N :dzz -0.7606
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5957 1.0896 -0.7723
|
||
2 N :px 0.5618 -1.7647 -0.2054
|
||
3 N :dxz 0.0103 0.1399 1.2800
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5957 1.0896 -0.7723
|
||
2 N :py 0.5618 -1.7647 -0.2054
|
||
3 N :dyz 0.0103 0.1399 1.2800
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8255
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:55 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1602325849422357
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1601888548152317
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1624407810688524
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1626546173996957
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1626423612946439
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1626426627290414
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1626427711346707
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1626427609968744
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1626427570975579
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.162642757098
|
||
Final 2-norm of the CC vector function: 3.73287549D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total MP2 energy: -109.1602325849
|
||
|
||
Total CC2 energy: -109.1626427571
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9517129948 25.8974279581
|
||
2 0.9889269230 26.9100704572
|
||
3 1.0859543099 29.5503199613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.210929762333606
|
||
@@ 1 2 -108.173715834101074
|
||
@@ 1 3 -108.076688447190591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8548 %
|
||
|
||
Double Excitation Contribution : 4.1452 %
|
||
|
||
||T1||/||T2|| : 4.8088
|
||
|
||
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 | 11 | | -0.244764 |
|
||
| 5 5 | 1 2 | 26 | | 0.909593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041100 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.087961 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.087959 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.195811
|
||
|
||
Printed all double excitations greater than 0.040719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution : 4.4961 %
|
||
|
||
||T1||/||T2|| : 4.6088
|
||
|
||
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 | 11 | | 0.919034 |
|
||
| 5 5 | 1 2 | 26 | | 0.271465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046738 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.063389 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.063387 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091745 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3601 %
|
||
|
||
Double Excitation Contribution : 4.6399 %
|
||
|
||
||T1||/||T2|| : 4.5335
|
||
|
||
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 | 12 | | 0.903300 |
|
||
| 2 2 | 1 1 | 16 | | -0.248776 |
|
||
| 3 3 | 1 1 | 18 | | -0.250517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.086083 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.086115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195305
|
||
|
||
Printed all double excitations greater than 0.043081
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8703256620 23.6827659760
|
||
2 0.9611399338 26.1539480181
|
||
3 1.0098504595 27.4794288482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.292317095116658
|
||
@@ 1 2 -108.201502823299720
|
||
@@ 1 3 -108.152792297591091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1743 % / 0.4529 %
|
||
|
||
||T1||/||T2|| : 12.5870
|
||
|
||
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 | 11 | | -0.451783 |
|
||
| 1 1 | 2 3 | 12 | | 0.300926 |
|
||
| 5 5 | 1 2 | 26 | | 0.821870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025696 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.015840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4224 % / 0.8607 %
|
||
|
||
||T1||/||T2|| : 8.7711
|
||
|
||
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 | 11 | | 0.837836 |
|
||
| 1 1 | 2 3 | 12 | | 0.347216 |
|
||
| 2 2 | 1 1 | 16 | | 0.199160 |
|
||
| 3 3 | 1 1 | 18 | | 0.199157 |
|
||
| 5 5 | 1 2 | 26 | | 0.277570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.031949 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.031949 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023853 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023855 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040306 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198713
|
||
|
||
|
||
Printed all double excitations greater than 0.022655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7079 % / 1.1849 %
|
||
|
||
||T1||/||T2|| : 7.1994
|
||
|
||
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 | 11 | | 0.280848 |
|
||
| 1 1 | 2 3 | 12 | | -0.626272 |
|
||
| 2 2 | 1 1 | 16 | | -0.387619 |
|
||
| 3 3 | 1 1 | 18 | | -0.387600 |
|
||
| 5 5 | 1 2 | 26 | | 0.447922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036798 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042311 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036799 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042306 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036380 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198098
|
||
|
||
|
||
Printed all double excitations greater than 0.027516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5776958979 15.7199050353
|
||
2 0.9948397069 27.0709654930
|
||
3 1.0827878951 29.4641574328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.584946859160411
|
||
@@ 2 2 -108.167803050152614
|
||
@@ 2 3 -108.079854861949826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0369 %
|
||
|
||
Double Excitation Contribution : 4.9631 %
|
||
|
||
||T1||/||T2|| : 4.3759
|
||
|
||
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 | 16 | | 0.966028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.127528 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.100576 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1630 %
|
||
|
||
Double Excitation Contribution : 3.8370 %
|
||
|
||
||T1||/||T2|| : 5.0062
|
||
|
||
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 | 5 | | 0.976709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.040295 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.053411 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.042740 |
|
||
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.079657 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.080511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0407 %
|
||
|
||
Double Excitation Contribution : 1.9593 %
|
||
|
||
||T1||/||T2|| : 7.0738
|
||
|
||
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 | 7 | | 0.979702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.053232 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.038152 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.031041 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.032500 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.036394 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.034597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.198031
|
||
|
||
Printed all double excitations greater than 0.027995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4705957819 12.8055626283
|
||
2 0.9690928226 26.3703571301
|
||
3 1.0453802630 28.4462439833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.692046975220052
|
||
@@ 2 2 -108.193549934526274
|
||
@@ 2 3 -108.117262494051161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2726 % / 0.7792 %
|
||
|
||
||T1||/||T2|| : 9.6993
|
||
|
||
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 | 16 | | 0.983711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032777 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032836 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045428 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020516 |
|
||
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198945
|
||
|
||
|
||
Printed all double excitations greater than 0.020511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 0.7865 %
|
||
|
||
||T1||/||T2|| : 9.3525
|
||
|
||
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 | 5 | | 0.973396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.030842 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.026729 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.023235 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037821 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.3832 %
|
||
|
||
||T1||/||T2|| : 14.1237
|
||
|
||
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 | 7 | | 0.967044 |
|
||
| 1 2 | 2 1 | 8 | | 0.206967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.015211 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.018451 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.015329 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.014162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5776958979 15.7199050353
|
||
2 0.9948397069 27.0709654930
|
||
3 1.0827878951 29.4641574328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.584946859160411
|
||
@@ 3 2 -108.167803050152614
|
||
@@ 3 3 -108.079854861949812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0369 %
|
||
|
||
Double Excitation Contribution : 4.9631 %
|
||
|
||
||T1||/||T2|| : 4.3759
|
||
|
||
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 | 16 | | 0.966028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.100576 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.127528 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1630 %
|
||
|
||
Double Excitation Contribution : 3.8370 %
|
||
|
||
||T1||/||T2|| : 5.0062
|
||
|
||
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 | 5 | | 0.976709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.040295 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.042740 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.053411 |
|
||
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.080511 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.079657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0407 %
|
||
|
||
Double Excitation Contribution : 1.9593 %
|
||
|
||
||T1||/||T2|| : 7.0738
|
||
|
||
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 | 8 | | 0.979702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.053232 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.031041 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.032500 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.038152 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.034597 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.036394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.198031
|
||
|
||
Printed all double excitations greater than 0.027995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4705957819 12.8055626283
|
||
2 0.9690928226 26.3703571301
|
||
3 1.0453802630 28.4462439833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.692046975220052
|
||
@@ 3 2 -108.193549934526288
|
||
@@ 3 3 -108.117262494051161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2726 % / 0.7792 %
|
||
|
||
||T1||/||T2|| : 9.6993
|
||
|
||
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 | 16 | | 0.983711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045428 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032777 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020516 |
|
||
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198945
|
||
|
||
|
||
Printed all double excitations greater than 0.020511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 0.7865 %
|
||
|
||
||T1||/||T2|| : 9.3525
|
||
|
||
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 | 5 | | 0.973396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.030842 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.026729 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.023235 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037993 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.3832 %
|
||
|
||
||T1||/||T2|| : 14.1237
|
||
|
||
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 | 8 | | 0.967044 |
|
||
| 1 3 | 2 1 | 9 | | 0.206967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.015211 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.015329 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.018451 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.014162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.739
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0860667935 29.5533807960
|
||
2 1.0890551887 29.6346991648
|
||
3 1.7555665712 47.7713964748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.076575963582840
|
||
@@ 4 2 -108.073587568424671
|
||
@@ 4 3 -107.407076185906476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5649 %
|
||
|
||
Double Excitation Contribution : 2.4351 %
|
||
|
||
||T1||/||T2|| : 6.3298
|
||
|
||
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 | 6 | | 0.698392 |
|
||
| 3 2 | 1 1 | 4 | | 0.698392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.036944 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.044584 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.044584 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.036944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.197550
|
||
|
||
Printed all double excitations greater than 0.031209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7723 %
|
||
|
||
Double Excitation Contribution : 2.2277 %
|
||
|
||
||T1||/||T2|| : 6.6249
|
||
|
||
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 | 6 | | 0.699155 |
|
||
| 3 2 | 1 1 | 4 | | -0.699155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.037001 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.039752 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.039752 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.037001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
Printed all double excitations greater than 0.029851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7104 %
|
||
|
||
Double Excitation Contribution : 65.2896 %
|
||
|
||
||T1||/||T2|| : 0.7291
|
||
|
||
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 | 3 | | -0.588520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.800170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.117831
|
||
|
||
Printed all double excitations greater than 0.161604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0623076244 28.9068609174
|
||
2 1.0895738746 29.6488133260
|
||
3 1.7921030053 48.7656034217
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.100335132670963
|
||
@@ 4 2 -108.073068882530137
|
||
@@ 4 3 -107.370539751771787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.4879 %
|
||
|
||
||T1||/||T2|| : 12.8105
|
||
|
||
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 | 6 | | 0.704911 |
|
||
| 3 2 | 1 1 | 4 | | 0.704911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.015899 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.019691 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.019691 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.015899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.015565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.5725 %
|
||
|
||
||T1||/||T2|| : 11.9558
|
||
|
||
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 | 6 | | 0.704616 |
|
||
| 3 2 | 1 1 | 4 | | -0.704616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022503 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199304
|
||
|
||
|
||
Printed all double excitations greater than 0.016670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5289142943 14.3924900777
|
||
2 0.7319052614 19.9161552724
|
||
3 0.8589741131 23.3738746187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.633728462748110
|
||
@@ 5 2 -108.430737495728977
|
||
@@ 5 3 -108.303668643969274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2312 %
|
||
|
||
Double Excitation Contribution : 1.7688 %
|
||
|
||
||T1||/||T2|| : 7.4521
|
||
|
||
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 | 19 | | 0.695304 |
|
||
| 7 3 | 1 1 | 22 | | -0.695304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.029376 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.030062 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.030062 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.029376 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.027363 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036260 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.027363 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198223
|
||
|
||
Printed all double excitations greater than 0.026600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8828 %
|
||
|
||
Double Excitation Contribution : 2.1172 %
|
||
|
||
||T1||/||T2|| : 6.7994
|
||
|
||
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 | 19 | | 0.677865 |
|
||
| 7 3 | 1 1 | 22 | | 0.677865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.029831 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.029831 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030294 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038665 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.030294 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.197871
|
||
|
||
Printed all double excitations greater than 0.029101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8746 %
|
||
|
||
Double Excitation Contribution : 4.1254 %
|
||
|
||
||T1||/||T2|| : 4.8208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.971732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.041732 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.051954 |
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.041068 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043601 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085729 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195831
|
||
|
||
Printed all double excitations greater than 0.040622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4280785439 11.6486097290
|
||
2 0.4721983323 12.8491702435
|
||
3 0.8084974353 22.0003343445
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.734564213237718
|
||
@@ 5 2 -108.690444424799253
|
||
@@ 5 3 -108.354145321806143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 0.2629 %
|
||
|
||
||T1||/||T2|| : 16.1295
|
||
|
||
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 | 19 | | 0.692960 |
|
||
| 7 3 | 1 1 | 22 | | 0.692960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003796 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004438 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003796 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004438 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003074 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003074 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004182 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003620 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003200 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005411 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011465 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003807 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009661 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004136 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002726 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005707 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003409 |
|
||
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002514 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003377 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003602 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004504 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006603 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003514 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003342 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003620 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003200 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005411 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003377 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003602 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004504 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006603 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009960 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002525 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009661 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003877 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003342 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003514 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009495 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004136 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011465 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003807 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.002726 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005707 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003409 |
|
||
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002514 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004301 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004365 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004301 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004365 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002821 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009046 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002786 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009046 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004707 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002522 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003301 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002989 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004100 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003948 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002771 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004232 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005493 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005493 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005213 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003204 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003214 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002509 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004464 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002943 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003939 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004475 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006218 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003052 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003343 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002755 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008296 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008296 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002526 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003173 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002755 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007806 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003839 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009046 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002821 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009046 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002786 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004707 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002522 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003301 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002989 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005493 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004100 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003948 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002771 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004232 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005493 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002755 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005213 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003214 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004475 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006218 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.002943 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003939 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003343 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002509 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004464 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008296 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003052 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003204 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002755 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007806 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008296 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002526 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003173 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003839 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003620 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003620 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009960 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003877 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009495 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199617
|
||
|
||
|
||
Printed all double excitations greater than 0.002475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.3008 %
|
||
|
||
||T1||/||T2|| : 15.7351
|
||
|
||
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 | 19 | | 0.696136 |
|
||
| 7 3 | 1 1 | 22 | | -0.696136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003626 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004601 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003626 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004601 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003002 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003002 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004249 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003892 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003608 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005604 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011685 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003814 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011273 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003806 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002995 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005342 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003772 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003513 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003698 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004777 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006526 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002586 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003595 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.011694 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004422 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.002925 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004249 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003892 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003608 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005604 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003513 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003698 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004777 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006526 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.002736 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.011694 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.002925 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009013 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003662 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004422 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002586 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003595 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005261 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011273 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011685 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.003814 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003806 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.002995 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005342 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003772 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004088 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004319 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004088 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004319 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002956 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009105 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002870 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.004801 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004900 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002641 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003435 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003037 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004173 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004022 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002862 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004290 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005358 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005297 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003188 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003230 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004013 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003457 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.003796 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002698 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004726 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002678 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004299 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004407 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007103 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003476 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002552 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003168 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002588 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003688 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007998 |
|
||
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002570 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003186 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002801 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003826 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003781 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.004801 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002956 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009105 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002870 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004900 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002641 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003435 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003037 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004173 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004022 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004290 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005358 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002801 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004013 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005297 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002793 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003457 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003230 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.003796 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003826 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004407 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007103 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002678 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004299 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003168 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.002698 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004726 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003476 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002552 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003188 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002588 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003688 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007998 |
|
||
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.002570 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003186 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003781 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004422 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004870 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002871 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002738 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003849 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004535 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004422 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004870 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002871 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002738 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009013 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.002736 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003662 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.005261 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003849 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199597
|
||
|
||
|
||
Printed all double excitations greater than 0.002537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3246 % / 0.7082 %
|
||
|
||
||T1||/||T2|| : 9.7891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.959434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036731 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036731 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.024046 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.024046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4447576421 12.1024710787
|
||
2 0.9792758038 26.6474501434
|
||
3 1.0756703633 29.2704795387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.717885115026348
|
||
@@ 6 2 -108.183366953346678
|
||
@@ 6 3 -108.086972393808992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2797 %
|
||
|
||
Double Excitation Contribution : 3.7203 %
|
||
|
||
||T1||/||T2|| : 5.0872
|
||
|
||
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 | 7 | | 0.971589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.049431 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105889 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196244
|
||
|
||
Printed all double excitations greater than 0.038576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0435 %
|
||
|
||
Double Excitation Contribution : 2.9565 %
|
||
|
||
||T1||/||T2|| : 5.7292
|
||
|
||
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 | 10 | | 0.981859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.038406 |
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.042497 |
|
||
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.037781 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.048336 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.048341 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045134 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.061533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197021
|
||
|
||
Printed all double excitations greater than 0.034389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6398 %
|
||
|
||
Double Excitation Contribution : 4.3602 %
|
||
|
||
||T1||/||T2|| : 4.6835
|
||
|
||
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 | 19 | | 0.969625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.050598 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087882 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.087986 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3863111178 10.5120602510
|
||
2 0.9560468832 26.0153590612
|
||
3 1.0578953096 28.7867957226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.776331639297211
|
||
@@ 6 2 -108.206595873909691
|
||
@@ 6 3 -108.104747447528680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2620 % / 0.6400 %
|
||
|
||
||T1||/||T2|| : 10.4814
|
||
|
||
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 | 7 | | 0.984481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028772 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040185 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.6048 %
|
||
|
||
||T1||/||T2|| : 10.9460
|
||
|
||
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 | 10 | | 0.975052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.023398 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024941 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.021805 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.020056 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.021596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3329 % / 0.8509 %
|
||
|
||
||T1||/||T2|| : 9.1365
|
||
|
||
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 | 19 | | 0.960185 |
|
||
| 6 1 | 2 3 | 8 | | -0.208803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.031773 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.038735 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.027993 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4447576421 12.1024710787
|
||
2 0.9792758038 26.6474501434
|
||
3 1.0756703633 29.2704795387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.717885115026348
|
||
@@ 7 2 -108.183366953346678
|
||
@@ 7 3 -108.086972393809006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2797 %
|
||
|
||
Double Excitation Contribution : 3.7203 %
|
||
|
||
||T1||/||T2|| : 5.0872
|
||
|
||
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 | 7 | | 0.971589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.049431 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105889 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196244
|
||
|
||
Printed all double excitations greater than 0.038576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0435 %
|
||
|
||
Double Excitation Contribution : 2.9565 %
|
||
|
||
||T1||/||T2|| : 5.7292
|
||
|
||
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 | 11 | | 0.981859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.038406 |
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.042497 |
|
||
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.037781 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.048336 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045134 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.048341 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.061533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197021
|
||
|
||
Printed all double excitations greater than 0.034389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6398 %
|
||
|
||
Double Excitation Contribution : 4.3602 %
|
||
|
||
||T1||/||T2|| : 4.6835
|
||
|
||
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 | 19 | | 0.969625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087882 |
|
||
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.050598 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.087986 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3863111178 10.5120602510
|
||
2 0.9560468832 26.0153590612
|
||
3 1.0578953096 28.7867957226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.776331639297211
|
||
@@ 7 2 -108.206595873909691
|
||
@@ 7 3 -108.104747447528695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2620 % / 0.6400 %
|
||
|
||
||T1||/||T2|| : 10.4814
|
||
|
||
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 | 7 | | 0.984481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028772 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028686 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.6048 %
|
||
|
||
||T1||/||T2|| : 10.9460
|
||
|
||
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 | 11 | | 0.975052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.023398 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.021596 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.021805 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024941 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.020056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3329 % / 0.8509 %
|
||
|
||
||T1||/||T2|| : 9.1365
|
||
|
||
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 | 19 | | 0.960185 |
|
||
| 7 1 | 2 3 | 8 | | -0.208803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.031773 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.038735 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.027993 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5120483773 13.9335451300
|
||
2 0.5289142214 14.3924880913
|
||
3 1.3239172390 36.0256206526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.650594379754452
|
||
@@ 8 2 -108.633728535747437
|
||
@@ 8 3 -107.838725518097590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5930 %
|
||
|
||
Double Excitation Contribution : 1.4070 %
|
||
|
||
||T1||/||T2|| : 8.3710
|
||
|
||
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 | 7 | | -0.695096 |
|
||
| 7 2 | 1 1 | 4 | | 0.695098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005908 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005908 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007144 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.009229 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007144 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.009229 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009799 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005543 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010933 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014761 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007512 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019222 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009138 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.011103 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007979 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.010145 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008973 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007979 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009799 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005543 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007513 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019223 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010932 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014761 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009138 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.010145 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008973 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.011103 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008155 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008661 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008155 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008661 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.018959 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005012 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.018959 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010244 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005489 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006252 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011561 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.008495 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008221 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.005938 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008863 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011560 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007982 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006983 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.007455 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.007455 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005574 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.004918 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007982 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006983 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017010 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.004918 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.017010 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005574 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007802 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005012 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.018960 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.018960 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010244 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005489 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006253 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.008495 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008221 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.005938 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008863 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011561 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011561 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005574 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007982 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006983 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006983 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.004918 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007982 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.017010 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.007455 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.007455 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005574 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.004918 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017010 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007802 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009799 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010867 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006810 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009138 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007606 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011658 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013277 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005543 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.007970 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.004900 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.015670 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.010981 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007584 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005161 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.014287 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011271 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.006123 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016628 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005543 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006810 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.014288 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009799 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011271 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011658 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.007971 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.004900 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016628 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.010981 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007584 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005161 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.006123 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009138 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.015670 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007606 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
Printed all double excitations greater than 0.004745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2311 %
|
||
|
||
Double Excitation Contribution : 1.7689 %
|
||
|
||
||T1||/||T2|| : 7.4520
|
||
|
||
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 | 7 | | 0.695304 |
|
||
| 7 2 | 1 1 | 4 | | 0.695303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.027360 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036267 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.027360 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.198223
|
||
|
||
Printed all double excitations greater than 0.026600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4388 %
|
||
|
||
Double Excitation Contribution : 4.5612 %
|
||
|
||
||T1||/||T2|| : 4.5743
|
||
|
||
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 | 8 | | 0.685701 |
|
||
| 7 2 | 2 1 | 5 | | 0.685821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.052799 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.063553 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.063562 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.052791 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.054750 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.046860 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.054744 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.046854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195386
|
||
|
||
Printed all double excitations greater than 0.042714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4722002700 12.8492229707
|
||
2 0.5093597310 13.8603833427
|
||
3 1.3053612915 35.5206876349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.690442487107433
|
||
@@ 8 2 -108.653283026047987
|
||
@@ 8 3 -107.857281465633008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.3008 %
|
||
|
||
||T1||/||T2|| : 15.7364
|
||
|
||
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 | 7 | | 0.696129 |
|
||
| 7 2 | 1 1 | 4 | | 0.696143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003001 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003002 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003626 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004602 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003625 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004602 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003894 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005002 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006813 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005742 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008271 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003764 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003684 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005341 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004334 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003685 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003894 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009011 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005745 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005260 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008271 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005001 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006813 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002735 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005342 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003662 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004334 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003763 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004087 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004086 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004319 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009105 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002954 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004801 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002871 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004895 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.002640 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003435 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003036 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005356 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004174 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004023 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002861 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005297 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003188 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003230 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003796 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002802 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003828 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004012 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003458 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.002697 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004726 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003849 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.002677 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004298 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004406 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007103 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003475 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002552 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003168 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007997 |
|
||
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002569 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003186 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002588 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003687 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003781 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002955 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004801 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002871 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009105 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004897 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.002640 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003435 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003036 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004174 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004023 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002862 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005356 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002588 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004012 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005298 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002794 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003458 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003687 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004407 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007103 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.002677 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004298 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003168 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007997 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003475 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002551 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003188 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003230 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003796 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.002697 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004725 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002802 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003828 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003849 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003186 |
|
||
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002570 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003781 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004422 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004870 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005106 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003352 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004534 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003512 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003697 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003608 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005603 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004776 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006524 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002870 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002738 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003805 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006106 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005341 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003771 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004248 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007513 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004106 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.002994 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008171 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002869 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002738 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004248 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009011 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005107 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005260 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003352 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007514 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004422 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004870 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004106 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003608 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005604 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003806 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002736 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008171 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003662 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005341 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003771 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.002995 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004535 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006106 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003512 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003697 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004775 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199597
|
||
|
||
|
||
Printed all double excitations greater than 0.002537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 0.4239 %
|
||
|
||
||T1||/||T2|| : 13.4420
|
||
|
||
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 | 7 | | 0.698004 |
|
||
| 7 2 | 1 1 | 4 | | -0.698003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017814 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.014838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1883 % / 0.9463 %
|
||
|
||
||T1||/||T2|| : 9.3346
|
||
|
||
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 | 8 | | 0.694205 |
|
||
| 7 2 | 2 1 | 5 | | 0.694156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.021496 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.026853 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.026848 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.021500 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022382 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021304
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1626427570975579
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1638699891594797
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1697232377554769
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1700097209359939
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1701937947102437
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1702173060041474
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1702183635929089
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1702190105337138
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1702190040087288
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.170219004009
|
||
Final 2-norm of the CC vector function: 2.32331981D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total RSTAR energy: -109.1626427571
|
||
|
||
Total CCSD energy: -109.1702190040
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.9364811378 25.4829480459
|
||
2 0.9679105109 26.3381847942
|
||
3 0.9935235139 27.0351500593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.233737866215421
|
||
@@ 1 2 -108.202308493063299
|
||
@@ 1 3 -108.176695490073911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.9200 %
|
||
|
||
Double Excitation Contribution : 19.0800 %
|
||
|
||
||T1||/||T2|| : 2.0594
|
||
|
||
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 | 11 | | -0.242634 |
|
||
| 5 5 | 1 2 | 26 | | 0.827631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.141333 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.141334 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.093364 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.093361 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.191899 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.191909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.179911
|
||
|
||
Printed all double excitations greater than 0.087361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1059 %
|
||
|
||
Double Excitation Contribution : 45.8941 %
|
||
|
||
||T1||/||T2|| : 1.0858
|
||
|
||
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 | 11 | | 0.596404 |
|
||
| 2 2 | 1 1 | 16 | | 0.204370 |
|
||
| 3 3 | 1 1 | 18 | | 0.204641 |
|
||
| 5 5 | 1 2 | 26 | | -0.299415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.202528 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.202535 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.386249 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.386278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.147113
|
||
|
||
Printed all double excitations greater than 0.135490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3388 %
|
||
|
||
Double Excitation Contribution : 11.6612 %
|
||
|
||
||T1||/||T2|| : 2.7524
|
||
|
||
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 | 11 | | 0.823459 |
|
||
| 5 5 | 1 2 | 26 | | 0.429156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.073054 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.073060 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.095138 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.095134 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.147873 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.147891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.187977
|
||
|
||
Printed all double excitations greater than 0.068297
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.8658927650 23.5621407120
|
||
2 0.9593008981 26.1039053119
|
||
3 1.0123100846 27.5463586522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.304326239045594
|
||
@@ 1 2 -108.210918105881021
|
||
@@ 1 3 -108.157908919390437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.8973 %
|
||
|
||
||T1||/||T2|| : 9.7974
|
||
|
||
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 | 11 | | -0.464030 |
|
||
| 1 1 | 2 3 | 12 | | 0.312538 |
|
||
| 5 5 | 1 2 | 26 | | 0.808974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029387 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029387 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031448 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3120 % / 1.1132 %
|
||
|
||
||T1||/||T2|| : 8.3165
|
||
|
||
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 | 11 | | 0.802950 |
|
||
| 1 1 | 2 3 | 12 | | 0.419319 |
|
||
| 2 2 | 1 1 | 16 | | 0.219398 |
|
||
| 3 3 | 1 1 | 18 | | 0.219397 |
|
||
| 5 5 | 1 2 | 26 | | 0.243337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024795 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024795 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042368 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5230 % / 1.2310 %
|
||
|
||
||T1||/||T2|| : 7.4841
|
||
|
||
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 | 11 | | 0.335867 |
|
||
| 1 1 | 2 3 | 12 | | -0.377676 |
|
||
| 2 2 | 1 1 | 16 | | -0.521375 |
|
||
| 3 3 | 1 1 | 18 | | -0.521363 |
|
||
| 5 5 | 1 2 | 26 | | 0.419626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027407 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035553 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027407 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035553 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.029019 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.026924 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.026924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5645487760 15.3621536490
|
||
2 0.9851807745 26.8081325702
|
||
3 1.0401741198 28.3045776200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.605670228008762
|
||
@@ 2 2 -108.185038229545029
|
||
@@ 2 3 -108.130044884176883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3933 %
|
||
|
||
Double Excitation Contribution : 9.6067 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
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 | 16 | | 0.941635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208486 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.123830 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.083814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6635 %
|
||
|
||
Double Excitation Contribution : 11.3365 %
|
||
|
||
||T1||/||T2|| : 2.7966
|
||
|
||
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 | 5 | | 0.936013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179994 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.088539 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.073715 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.083325 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.134892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188323
|
||
|
||
Printed all double excitations greater than 0.067340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0657 %
|
||
|
||
Double Excitation Contribution : 83.9343 %
|
||
|
||
||T1||/||T2|| : 0.4375
|
||
|
||
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 | 7 | | -0.235086 |
|
||
| 2 1 | 1 3 | 5 | | 0.273071 |
|
||
| 6 5 | 1 2 | 16 | | 0.170529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.565501 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.641753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.080164
|
||
|
||
Printed all double excitations greater than 0.183231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4658395832 12.6761398794
|
||
2 0.9460279121 25.7427289888
|
||
3 0.9720348038 26.4504125119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.704379420780668
|
||
@@ 2 2 -108.224191091933235
|
||
@@ 2 3 -108.198184200199989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 1.2643 %
|
||
|
||
||T1||/||T2|| : 8.1573
|
||
|
||
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 | 16 | | 0.981163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036218 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032338 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.064268 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.030215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198514
|
||
|
||
|
||
Printed all double excitations greater than 0.024336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2864 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2424 % / 27.4712 %
|
||
|
||
||T1||/||T2|| : 1.4342
|
||
|
||
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 | 5 | | 0.808184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.342319 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.217369 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.349608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.164057
|
||
|
||
|
||
Printed all double excitations greater than 0.114392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6660 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1517 % / 11.1823 %
|
||
|
||
||T1||/||T2|| : 2.4447
|
||
|
||
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 | 5 | | 0.901436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.182340 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.163664 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.248298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.185112
|
||
|
||
|
||
Printed all double excitations greater than 0.075721
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.5645487760 15.3621536490
|
||
2 0.9851807745 26.8081325702
|
||
3 1.0401741198 28.3045776200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.605670228008776
|
||
@@ 3 2 -108.185038229545015
|
||
@@ 3 3 -108.130044884176883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3933 %
|
||
|
||
Double Excitation Contribution : 9.6067 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
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 | 16 | | 0.941635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.123830 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208486 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.083814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6635 %
|
||
|
||
Double Excitation Contribution : 11.3365 %
|
||
|
||
||T1||/||T2|| : 2.7966
|
||
|
||
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 | 5 | | 0.936013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179994 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.088539 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.083325 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.073715 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.134892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.188323
|
||
|
||
Printed all double excitations greater than 0.067340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0657 %
|
||
|
||
Double Excitation Contribution : 83.9343 %
|
||
|
||
||T1||/||T2|| : 0.4375
|
||
|
||
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 | 8 | | -0.235086 |
|
||
| 3 1 | 1 3 | 5 | | 0.273071 |
|
||
| 7 5 | 1 2 | 16 | | 0.170529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.565501 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.641753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.080164
|
||
|
||
Printed all double excitations greater than 0.183231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.4658395832 12.6761398794
|
||
2 0.9460279121 25.7427289888
|
||
3 0.9720348038 26.4504125119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.704379420780668
|
||
@@ 3 2 -108.224191091933221
|
||
@@ 3 3 -108.198184200199989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 1.2643 %
|
||
|
||
||T1||/||T2|| : 8.1573
|
||
|
||
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 | 16 | | 0.981163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.064268 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036218 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032338 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.030215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198514
|
||
|
||
|
||
Printed all double excitations greater than 0.024336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2864 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2424 % / 27.4712 %
|
||
|
||
||T1||/||T2|| : 1.4342
|
||
|
||
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 | 5 | | 0.808184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.342319 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.217369 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.349608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.164057
|
||
|
||
|
||
Printed all double excitations greater than 0.114392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6660 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1517 % / 11.1823 %
|
||
|
||
||T1||/||T2|| : 2.4447
|
||
|
||
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 | 5 | | 0.901436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.182340 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.163664 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.248298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.185112
|
||
|
||
|
||
Printed all double excitations greater than 0.075721
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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 0.9392008773 25.5569559230
|
||
2 1.0610857264 28.8736113798
|
||
3 1.0681575725 29.0660461027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.231018126691225
|
||
@@ 4 2 -108.109133277642997
|
||
@@ 4 3 -108.102061431484913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3744 %
|
||
|
||
Double Excitation Contribution : 99.6256 %
|
||
|
||
||T1||/||T2|| : 0.0613
|
||
|
||
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 | 3 | | -0.052953 |
|
||
| 8 5 | 1 2 | 9 | | 0.029788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.486255 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.012238
|
||
|
||
Printed all double excitations greater than 0.199625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0743 %
|
||
|
||
Double Excitation Contribution : 10.9257 %
|
||
|
||
||T1||/||T2|| : 2.8553
|
||
|
||
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 | 6 | | 0.666950 |
|
||
| 3 2 | 1 1 | 4 | | 0.666950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.127822 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075707 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.100892 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.127822 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.100892 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.188758
|
||
|
||
Printed all double excitations greater than 0.066108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6596 %
|
||
|
||
Double Excitation Contribution : 7.3404 %
|
||
|
||
||T1||/||T2|| : 3.5529
|
||
|
||
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 | 6 | | 0.680464 |
|
||
| 3 2 | 1 1 | 4 | | -0.680464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.080517 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.060172 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.080517 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.080517 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080517 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.060172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.192520
|
||
|
||
Printed all double excitations greater than 0.054186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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 0.9096918988 24.7539757717
|
||
2 1.0201794413 27.7604947399
|
||
3 1.0484000618 28.5284168887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.260527105180543
|
||
@@ 4 2 -108.150039562722654
|
||
@@ 4 3 -108.121818942159479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5823 % / 99.4164 %
|
||
|
||
||T1||/||T2|| : 0.0037
|
||
|
||
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 | 6 | | 0.002492 |
|
||
| 2 3 | 2 1 | 7 | | 0.000772 |
|
||
| 3 2 | 1 1 | 4 | | -0.002492 |
|
||
| 3 2 | 2 1 | 5 | | -0.000772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.479078 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.848160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.000738
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 70.9320 %
|
||
|
||
||T1||/||T2|| : 0.6384
|
||
|
||
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 | 6 | | 0.380007 |
|
||
| 3 2 | 1 1 | 4 | | 0.380007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.433670 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.369559 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.433670 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.369559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.107615
|
||
|
||
|
||
Printed all double excitations greater than 0.168580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 3.9919 %
|
||
|
||
||T1||/||T2|| : 4.8196
|
||
|
||
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 | 6 | | 0.692257 |
|
||
| 3 2 | 1 1 | 4 | | 0.692257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.054185 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.108035 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.054185 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.108035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195829
|
||
|
||
|
||
Printed all double excitations greater than 0.040632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.5207816080 14.1711884249
|
||
2 0.7318170487 19.9137548841
|
||
3 0.8598894074 23.3987810419
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.649437396003634
|
||
@@ 5 2 -108.438401955290416
|
||
@@ 5 3 -108.310329596643285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8930 %
|
||
|
||
Double Excitation Contribution : 3.1070 %
|
||
|
||
||T1||/||T2|| : 5.5844
|
||
|
||
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 | 19 | | 0.690230 |
|
||
| 7 3 | 1 1 | 22 | | -0.690230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.036784 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035437 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035437 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.036784 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.038824 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066165 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.038824 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.066165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196869
|
||
|
||
Printed all double excitations greater than 0.035253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9125 %
|
||
|
||
Double Excitation Contribution : 3.0875 %
|
||
|
||
||T1||/||T2|| : 5.6026
|
||
|
||
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 | 19 | | 0.672187 |
|
||
| 7 3 | 1 1 | 22 | | 0.672187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040883 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061275 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040883 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5652 %
|
||
|
||
Double Excitation Contribution : 5.4348 %
|
||
|
||
||T1||/||T2|| : 4.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.960357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052995 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070301 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.056487 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085546 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085546 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.047912 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.047912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194489
|
||
|
||
Printed all double excitations greater than 0.046625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.4186957079 11.3932897735
|
||
2 0.4664995334 12.6940980373
|
||
3 0.8052180141 21.9110967542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.751523296154616
|
||
@@ 5 2 -108.703719470601698
|
||
@@ 5 3 -108.365000989917789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.3624 %
|
||
|
||
||T1||/||T2|| : 14.3129
|
||
|
||
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 | 19 | | 0.692314 |
|
||
| 7 3 | 1 1 | 22 | | 0.692314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003303 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003303 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004053 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004603 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004053 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004603 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003426 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003426 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003991 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003660 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.002940 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005717 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010625 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008204 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003232 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006650 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004398 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003280 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003753 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005322 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008105 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003161 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003991 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003660 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002940 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005717 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003280 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003753 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005322 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008105 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009967 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008204 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003799 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003161 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010054 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010625 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003232 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006650 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004398 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004991 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004781 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004991 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004781 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003161 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010846 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003257 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010846 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002942 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002942 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005668 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003577 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003233 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004068 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004240 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.002933 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004425 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004537 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003217 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004905 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007484 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003092 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007484 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005169 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003138 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003252 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003045 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006216 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003654 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004557 |
|
||
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002849 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003257 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010581 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003648 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004478 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003694 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003090 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010416 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010416 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002977 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003090 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007852 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005192 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010846 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003161 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010846 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003257 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002942 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005668 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003577 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003233 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004068 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007484 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004240 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004425 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004537 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003217 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004905 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002942 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.002933 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007484 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003092 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003045 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003090 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005169 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003252 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003257 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010581 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003654 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004557 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003694 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006216 |
|
||
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002849 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010416 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003648 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004478 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003138 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003090 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007852 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010416 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002977 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005192 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003660 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003660 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009967 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003799 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.002788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.4258 %
|
||
|
||
||T1||/||T2|| : 13.9074
|
||
|
||
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 | 19 | | 0.695479 |
|
||
| 7 3 | 1 1 | 22 | | -0.695479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003115 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003115 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004002 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004657 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.004002 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004657 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003550 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003550 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004316 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003854 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003033 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006509 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010561 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013073 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004284 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003550 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006190 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004714 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003506 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003520 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005142 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008045 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003088 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013051 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004742 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003415 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004316 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003854 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003033 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006509 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003506 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003520 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005142 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008045 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003328 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013051 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003415 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006350 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002998 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004742 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003088 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003773 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013073 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010561 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004284 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003550 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006190 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004714 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004804 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004600 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004804 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004600 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003198 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011071 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003319 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005025 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002992 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005637 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003780 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003545 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004181 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004244 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003143 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004556 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003287 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004877 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003118 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005067 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002953 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003169 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003057 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004919 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004047 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004613 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006371 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003204 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004777 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003674 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011200 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003742 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004596 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003399 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002939 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003675 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010198 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003310 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004096 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005105 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005025 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003198 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011071 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003319 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.002992 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005637 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003780 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003545 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004181 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004244 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004556 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004624 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003287 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004877 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003143 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007458 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003118 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003057 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003310 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004919 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005067 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004047 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003169 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004613 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004096 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003674 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.011200 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003204 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004777 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003399 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006371 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003742 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004596 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002953 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002939 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003675 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010198 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005105 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004582 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006526 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003236 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004438 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003651 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003833 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006693 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003426 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004582 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006526 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003236 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004438 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006350 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003651 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003328 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003426 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002998 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003773 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003833 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2327 % / 1.3524 %
|
||
|
||
||T1||/||T2|| : 7.8796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.952592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.037857 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.037857 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.039939 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.027151 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.039939 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.027151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.4418584095 12.0235789471
|
||
2 0.9663098990 26.2946299268
|
||
3 1.0607057101 28.8632706115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.728360594517710
|
||
@@ 6 2 -108.203909105038790
|
||
@@ 6 3 -108.109513293899056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5829 %
|
||
|
||
Double Excitation Contribution : 5.4171 %
|
||
|
||
||T1||/||T2|| : 4.1785
|
||
|
||
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 | 7 | | 0.963019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.047615 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144530 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091287 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1968 %
|
||
|
||
Double Excitation Contribution : 5.8032 %
|
||
|
||
||T1||/||T2|| : 4.0289
|
||
|
||
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 | 10 | | 0.964622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 |
|
||
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.050566 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077596 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051150 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.055413 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.080396 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.070018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194110
|
||
|
||
Printed all double excitations greater than 0.048180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0593 %
|
||
|
||
Double Excitation Contribution : 23.9407 %
|
||
|
||
||T1||/||T2|| : 1.7824
|
||
|
||
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 | 19 | | 0.786867 |
|
||
| 6 1 | 1 2 | 4 | | 0.332775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.322251 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.243152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.174424
|
||
|
||
Printed all double excitations greater than 0.097859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3840379334 10.4502037559
|
||
2 0.9448110917 25.7096176219
|
||
3 1.0283307549 27.9823032675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.786181070646009
|
||
@@ 6 2 -108.225407912315305
|
||
@@ 6 3 -108.141888249070533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 0.9020 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.982917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029893 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051329 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028325 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.3917 %
|
||
|
||
||T1||/||T2|| : 7.8116
|
||
|
||
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 | 10 | | 0.975600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046464 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028381 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028591 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.026532 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.5522 %
|
||
|
||
Double Excitation Contribution (+/-): 5.3160 % / 33.1318 %
|
||
|
||
||T1||/||T2|| : 1.2653
|
||
|
||
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 | 19 | | 0.705213 |
|
||
| 6 1 | 1 2 | 4 | | -0.297037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.342475 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.219682 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.415824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.156910
|
||
|
||
|
||
Printed all double excitations greater than 0.124013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.4418584095 12.0235789471
|
||
2 0.9663098990 26.2946299268
|
||
3 1.0607057101 28.8632706115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.728360594517724
|
||
@@ 7 2 -108.203909105038790
|
||
@@ 7 3 -108.109513293899042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5829 %
|
||
|
||
Double Excitation Contribution : 5.4171 %
|
||
|
||
||T1||/||T2|| : 4.1785
|
||
|
||
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 | 7 | | 0.963019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.047615 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144530 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091287 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1968 %
|
||
|
||
Double Excitation Contribution : 5.8032 %
|
||
|
||
||T1||/||T2|| : 4.0289
|
||
|
||
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 | 11 | | 0.964622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 |
|
||
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.050566 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077596 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051150 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.055413 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.080396 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.070018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194110
|
||
|
||
Printed all double excitations greater than 0.048180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0593 %
|
||
|
||
Double Excitation Contribution : 23.9407 %
|
||
|
||
||T1||/||T2|| : 1.7824
|
||
|
||
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 | 19 | | 0.786867 |
|
||
| 7 1 | 1 2 | 4 | | 0.332775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.322251 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.243152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
Printed all single excitations greater than 0.174424
|
||
|
||
Printed all double excitations greater than 0.097859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.3840379334 10.4502037559
|
||
2 0.9448110917 25.7096176219
|
||
3 1.0283307549 27.9823032675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.786181070646009
|
||
@@ 7 2 -108.225407912315305
|
||
@@ 7 3 -108.141888249070533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 0.9020 %
|
||
|
||
||T1||/||T2|| : 9.3988
|
||
|
||
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 | 7 | | 0.982917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029893 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028325 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051329 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.3917 %
|
||
|
||
||T1||/||T2|| : 7.8116
|
||
|
||
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 | 11 | | 0.975600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046464 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028381 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028591 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.026532 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.040006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.5522 %
|
||
|
||
Double Excitation Contribution (+/-): 5.3160 % / 33.1318 %
|
||
|
||
||T1||/||T2|| : 1.2653
|
||
|
||
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 | 19 | | 0.705213 |
|
||
| 7 1 | 1 2 | 4 | | -0.297037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.342475 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.219682 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.415824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.156910
|
||
|
||
|
||
Printed all double excitations greater than 0.124013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.5082193575 13.8293521999
|
||
2 0.5207815245 14.1711861513
|
||
3 1.1438741139 31.1263980021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.661999646506430
|
||
@@ 8 2 -108.649437479555829
|
||
@@ 8 3 -108.026344890073560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0627 %
|
||
|
||
Double Excitation Contribution : 1.9373 %
|
||
|
||
||T1||/||T2|| : 7.1147
|
||
|
||
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 | 7 | | -0.692999 |
|
||
| 7 2 | 1 1 | 4 | | 0.692999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006519 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006519 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005996 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005996 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007682 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008975 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007682 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008975 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012618 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008935 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013732 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014206 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.008133 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020587 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013497 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014121 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007691 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012105 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008954 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007691 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012618 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008935 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.008133 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020587 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013732 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014206 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013497 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012105 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008954 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014121 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008877 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008877 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021547 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021547 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010919 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.007686 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008302 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.014889 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006699 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009024 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009450 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006686 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009434 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.014889 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005705 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009850 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005867 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008280 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | -0.005613 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009176 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009176 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006214 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009850 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008280 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020986 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005964 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020986 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006214 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010828 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021547 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021547 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010919 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.007686 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008302 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006699 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009024 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009450 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006686 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009434 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.014889 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.014889 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006214 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009850 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005867 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008280 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008280 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005705 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009850 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005964 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020986 |
|
||
| 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | 0.005613 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009176 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009176 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006214 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020986 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010828 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012618 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011286 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013497 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006954 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013703 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015840 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.008935 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009235 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017714 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012373 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008932 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005724 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.010257 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017666 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007052 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019731 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.008935 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011286 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.010257 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012618 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017666 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013703 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009235 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019731 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012373 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008932 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005724 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007052 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013497 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017714 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006954 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198053
|
||
|
||
Printed all double excitations greater than 0.005567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8930 %
|
||
|
||
Double Excitation Contribution : 3.1070 %
|
||
|
||
||T1||/||T2|| : 5.5844
|
||
|
||
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 | 7 | | 0.690230 |
|
||
| 7 2 | 1 1 | 4 | | 0.690230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038824 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066166 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038824 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196869
|
||
|
||
Printed all double excitations greater than 0.035253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0294 %
|
||
|
||
Double Excitation Contribution : 99.9706 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.007371 |
|
||
| 6 3 | 2 1 | 8 | | 0.009614 |
|
||
| 7 2 | 1 1 | 4 | | 0.007371 |
|
||
| 7 2 | 2 1 | 5 | | -0.009614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681811 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.003427
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.4664995508 12.6940985110
|
||
2 0.4996229562 13.5954322225
|
||
3 0.9646116455 26.2484180994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.703719453194665
|
||
@@ 8 2 -108.670596047765287
|
||
@@ 8 3 -108.205607358497161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.4258 %
|
||
|
||
||T1||/||T2|| : 13.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.695479 |
|
||
| 7 2 | 1 1 | 4 | | 0.695478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003550 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003550 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003116 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003116 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004002 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004657 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004002 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004657 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003854 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004486 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006378 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007127 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008246 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003670 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003512 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006731 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004318 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003512 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003854 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006350 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007127 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003773 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008246 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004486 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006378 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003328 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006731 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002998 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004318 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003670 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004805 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004600 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004804 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004600 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011071 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003199 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005025 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003319 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005637 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003780 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003545 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004181 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007458 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004243 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004556 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004624 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003287 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004877 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.002992 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003142 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003118 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003057 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005067 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002953 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003169 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004613 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003310 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004096 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004919 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004047 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006371 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003833 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003204 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004777 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003674 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011199 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003741 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004596 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003399 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010198 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002939 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003675 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005105 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003199 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005025 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003319 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011071 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.002992 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005637 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003780 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003545 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004181 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004242 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003143 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004556 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004624 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003287 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004878 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003118 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007458 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002939 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004919 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005067 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004047 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003057 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003675 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003675 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011199 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003204 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004777 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003399 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010198 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003741 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004596 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002953 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003169 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004613 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006371 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003310 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004096 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003833 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005105 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004582 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006526 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005261 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006693 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003506 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003520 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003033 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.006507 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005142 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008046 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003236 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004438 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004282 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.005955 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006191 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004316 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007085 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006261 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003550 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009746 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003236 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004439 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004316 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006351 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003773 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005261 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007085 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004582 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006526 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006261 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003034 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.006507 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004281 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003328 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009746 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002998 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006191 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003550 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006693 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.005955 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003506 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003520 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005142 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.7883 %
|
||
|
||
||T1||/||T2|| : 10.4922
|
||
|
||
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 | 7 | | 0.696393 |
|
||
| 7 2 | 1 1 | 4 | | -0.696393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019704 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033619 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019704 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3979 % / 98.0247 %
|
||
|
||
||T1||/||T2|| : 0.1266
|
||
|
||
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 | 11 | | -0.081709 |
|
||
| 8 1 | 1 3 | 3 | | 0.095227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.686324 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.686327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.025119
|
||
|
||
|
||
Printed all double excitations greater than 0.198416
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1702190040087288
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1789431558885184
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1786914438778950
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1789334557661277
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1789407358453730
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1789415758989037
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1789423632096572
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1789425828761040
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1789426440418822
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1789426491622379
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.178942649162
|
||
Final 2-norm of the CC vector function: 1.14238764D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total RSTAR energy: -109.1702190040
|
||
|
||
Total CC3 energy: -109.1789426492
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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= 0.993524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8521711208 23.1887557805
|
||
2 0.8791874823 23.9239083722
|
||
3 0.9335363610 25.4028165942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.326771528370841
|
||
@@ 1 2 -108.299755166907119
|
||
@@ 1 3 -108.245406288123277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5206 %
|
||
|
||
Double Excitation Contribution : 99.4794 %
|
||
|
||
||T1||/||T2|| : 0.0723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.063438 |
|
||
| 5 5 | 4 2 | 29 | | -0.033732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.304526 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.304533 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603937 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014430
|
||
|
||
Printed all double excitations greater than 0.199479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8438 %
|
||
|
||
Double Excitation Contribution : 91.1562 %
|
||
|
||
||T1||/||T2|| : 0.3115
|
||
|
||
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 | 12 | | -0.070746 |
|
||
| 5 5 | 1 2 | 26 | | 0.283197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296347 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296347 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.571360 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.571360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.059477
|
||
|
||
Printed all double excitations greater than 0.190952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.5244 %
|
||
|
||
Double Excitation Contribution : 50.4756 %
|
||
|
||
||T1||/||T2|| : 0.9905
|
||
|
||
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 | 11 | | -0.254279 |
|
||
| 2 2 | 1 1 | 16 | | -0.192957 |
|
||
| 3 3 | 1 1 | 18 | | -0.192957 |
|
||
| 5 5 | 1 2 | 26 | | 0.592666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.248045 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.248042 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.504941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.140747
|
||
|
||
Printed all double excitations greater than 0.142092
|
||
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= 0.933536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853771 23.232287
|
||
2 0.880610 23.962618
|
||
3 0.934355 25.425101
|
||
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= 0.934355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853750 23.231724
|
||
2 0.880593 23.962141
|
||
3 0.934348 25.424895
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.244594932519973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5236 %
|
||
|
||
Double Excitation Contribution : 99.4764 %
|
||
|
||
||T1||/||T2|| : 0.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.063572 |
|
||
| 5 5 | 4 2 | 29 | | -0.033908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.305670 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.305670 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603324 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014472
|
||
|
||
Printed all double excitations greater than 0.199476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2499 %
|
||
|
||
Double Excitation Contribution : 90.7501 %
|
||
|
||
||T1||/||T2|| : 0.3193
|
||
|
||
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 | 12 | | -0.071307 |
|
||
| 5 5 | 1 2 | 26 | | 0.289880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296971 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296971 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.569211 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.569211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.060827
|
||
|
||
Printed all double excitations greater than 0.190526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.6434 %
|
||
|
||
Double Excitation Contribution : 48.3566 %
|
||
|
||
||T1||/||T2|| : 1.0334
|
||
|
||
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 | 11 | | -0.262267 |
|
||
| 2 2 | 1 1 | 16 | | -0.195814 |
|
||
| 3 3 | 1 1 | 18 | | -0.195815 |
|
||
| 5 5 | 1 2 | 26 | | 0.605046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.241397 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.241398 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.490596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.143727
|
||
|
||
Printed all double excitations greater than 0.139078
|
||
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= 0.880593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855130 23.269273
|
||
2 0.881814 23.995377
|
||
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= 0.881814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855100 23.268442
|
||
2 0.881789 23.994711
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.297153229648174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5261 %
|
||
|
||
Double Excitation Contribution : 99.4739 %
|
||
|
||
||T1||/||T2|| : 0.0727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.063684 |
|
||
| 5 5 | 4 2 | 29 | | -0.034055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.306601 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.306601 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602815 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014506
|
||
|
||
Printed all double excitations greater than 0.199473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6153 %
|
||
|
||
Double Excitation Contribution : 90.3847 %
|
||
|
||
||T1||/||T2|| : 0.3262
|
||
|
||
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 | 12 | | -0.071689 |
|
||
| 5 5 | 1 2 | 26 | | 0.295779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.297448 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.297449 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.567316 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.567316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.062017
|
||
|
||
Printed all double excitations greater than 0.190142
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855769 23.286651
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855753 23.286215
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.323189981073099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5274 %
|
||
|
||
Double Excitation Contribution : 99.4726 %
|
||
|
||
||T1||/||T2|| : 0.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | 0.063744 |
|
||
| 5 5 | 4 2 | 29 | | -0.034128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.307040 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.307040 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602572 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.014524
|
||
|
||
Printed all double excitations greater than 0.199472
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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= 1.012310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8641337401 23.5142752111
|
||
2 0.9592067977 26.1013447083
|
||
3 1.0095682933 27.4717507147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.314808909046747
|
||
@@ 1 2 -108.219735851489432
|
||
@@ 1 3 -108.169374355878588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 1.1032 %
|
||
|
||
||T1||/||T2|| : 8.8803
|
||
|
||
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 | 11 | | -0.466253 |
|
||
| 1 1 | 2 3 | 12 | | 0.313307 |
|
||
| 5 5 | 1 2 | 26 | | 0.805816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034135 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034135 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 1.3354 %
|
||
|
||
||T1||/||T2|| : 7.5569
|
||
|
||
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 | 11 | | 0.796385 |
|
||
| 1 1 | 2 3 | 12 | | 0.425962 |
|
||
| 2 2 | 1 1 | 16 | | 0.224207 |
|
||
| 3 3 | 1 1 | 18 | | 0.224206 |
|
||
| 5 5 | 1 2 | 26 | | 0.237202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027937 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027937 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026355 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026355 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047359 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198272
|
||
|
||
|
||
Printed all double excitations greater than 0.026237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8974 % / 1.6681 %
|
||
|
||
||T1||/||T2|| : 6.1626
|
||
|
||
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 | 11 | | 0.338948 |
|
||
| 1 1 | 2 3 | 12 | | -0.350674 |
|
||
| 2 2 | 1 1 | 16 | | -0.526038 |
|
||
| 3 3 | 1 1 | 18 | | -0.526031 |
|
||
| 5 5 | 1 2 | 26 | | 0.419861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034278 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045489 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034278 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045489 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
|
||
Printed all double excitations greater than 0.032035
|
||
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= 1.009568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864134 23.514272
|
||
2 0.959202 26.101218
|
||
3 1.009561 27.471565
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.169381166668799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 1.1032 %
|
||
|
||
||T1||/||T2|| : 8.8802
|
||
|
||
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 | 11 | | -0.466240 |
|
||
| 1 1 | 2 3 | 12 | | 0.313304 |
|
||
| 5 5 | 1 2 | 26 | | 0.805826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034136 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034136 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3855 % / 1.3355 %
|
||
|
||
||T1||/||T2|| : 7.5567
|
||
|
||
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 | 11 | | 0.796420 |
|
||
| 1 1 | 2 3 | 12 | | 0.425930 |
|
||
| 2 2 | 1 1 | 16 | | 0.224163 |
|
||
| 3 3 | 1 1 | 18 | | 0.224162 |
|
||
| 5 5 | 1 2 | 26 | | 0.237227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027938 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027938 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026358 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026358 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047361 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
|
||
Printed all double excitations greater than 0.026238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8974 % / 1.6680 %
|
||
|
||
||T1||/||T2|| : 6.1628
|
||
|
||
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 | 11 | | 0.338895 |
|
||
| 1 1 | 2 3 | 12 | | -0.350721 |
|
||
| 2 2 | 1 1 | 16 | | -0.526059 |
|
||
| 3 3 | 1 1 | 18 | | -0.526052 |
|
||
| 5 5 | 1 2 | 26 | | 0.419811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034276 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045486 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034276 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045486 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
|
||
Printed all double excitations greater than 0.032034
|
||
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= 0.959202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864173 23.515336
|
||
2 0.959208 26.101370
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.219734916883098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 1.1009 %
|
||
|
||
||T1||/||T2|| : 8.8897
|
||
|
||
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 | 11 | | -0.466191 |
|
||
| 1 1 | 2 3 | 12 | | 0.313225 |
|
||
| 5 5 | 1 2 | 26 | | 0.805905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034067 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034067 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037382 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3842 % / 1.3312 %
|
||
|
||
||T1||/||T2|| : 7.5694
|
||
|
||
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 | 11 | | 0.796515 |
|
||
| 1 1 | 2 3 | 12 | | 0.425845 |
|
||
| 2 2 | 1 1 | 16 | | 0.224108 |
|
||
| 3 3 | 1 1 | 18 | | 0.224108 |
|
||
| 5 5 | 1 2 | 26 | | 0.237304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027872 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027872 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026257 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026257 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047261 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198277
|
||
|
||
|
||
Printed all double excitations greater than 0.026194
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864259 23.517696
|
||
|
||
Converged root to diff. -0.000087 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.314683196262706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 1.0931 %
|
||
|
||
||T1||/||T2|| : 8.9193
|
||
|
||
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 | 11 | | -0.466129 |
|
||
| 1 1 | 2 3 | 12 | | 0.313200 |
|
||
| 5 5 | 1 2 | 26 | | 0.806014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033882 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033882 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037151 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022284
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 1.040174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5608287640 15.2609269725
|
||
2 0.9369057745 25.4945029992
|
||
3 0.9882301951 26.8911115263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.618113885188208
|
||
@@ 2 2 -108.242036874634692
|
||
@@ 2 3 -108.190712454077911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8714 %
|
||
|
||
Double Excitation Contribution : 13.1286 %
|
||
|
||
||T1||/||T2|| : 2.5723
|
||
|
||
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 | 16 | | 0.922671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.251809 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.151035 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186410
|
||
|
||
Printed all double excitations greater than 0.072467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8289 %
|
||
|
||
Double Excitation Contribution : 86.1711 %
|
||
|
||
||T1||/||T2|| : 0.4006
|
||
|
||
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 | 5 | | -0.293803 |
|
||
| 6 5 | 1 2 | 16 | | 0.219298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.576300 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.074375
|
||
|
||
Printed all double excitations greater than 0.185657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6405 %
|
||
|
||
Double Excitation Contribution : 18.3595 %
|
||
|
||
||T1||/||T2|| : 2.1087
|
||
|
||
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 | 5 | | 0.897089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089653 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097626 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.265259 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.216841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.180710
|
||
|
||
Printed all double excitations greater than 0.085696
|
||
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= 0.988230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560910 15.263144
|
||
2 0.938351 25.533826
|
||
3 0.988504 26.898553
|
||
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= 0.988504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560910 15.263136
|
||
2 0.938344 25.533633
|
||
3 0.988503 26.898529
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.190439853208801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9484 %
|
||
|
||
Double Excitation Contribution : 13.0516 %
|
||
|
||
||T1||/||T2|| : 2.5811
|
||
|
||
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 | 16 | | 0.923093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250926 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.150459 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186492
|
||
|
||
Printed all double excitations greater than 0.072254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2512 %
|
||
|
||
Double Excitation Contribution : 85.7488 %
|
||
|
||
||T1||/||T2|| : 0.4077
|
||
|
||
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 | 5 | | -0.301788 |
|
||
| 6 5 | 1 2 | 16 | | 0.217988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.575612 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.648890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.075501
|
||
|
||
Printed all double excitations greater than 0.185201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0509 %
|
||
|
||
Double Excitation Contribution : 17.9491 %
|
||
|
||
||T1||/||T2|| : 2.1381
|
||
|
||
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 | 5 | | 0.899259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089706 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097583 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.256754 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.219663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.181164
|
||
|
||
Printed all double excitations greater than 0.084733
|
||
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= 0.938344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560988 15.265251
|
||
2 0.939685 25.570129
|
||
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= 0.939685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560986 15.265213
|
||
2 0.939653 25.569249
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.239290006275738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0180 %
|
||
|
||
Double Excitation Contribution : 12.9820 %
|
||
|
||
||T1||/||T2|| : 2.5890
|
||
|
||
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 | 16 | | 0.923475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250128 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149930 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.104829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186567
|
||
|
||
Printed all double excitations greater than 0.072061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6772 %
|
||
|
||
Double Excitation Contribution : 85.3228 %
|
||
|
||
||T1||/||T2|| : 0.4148
|
||
|
||
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 | 5 | | -0.309578 |
|
||
| 6 5 | 1 2 | 16 | | 0.216746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574768 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.646313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.076622
|
||
|
||
Printed all double excitations greater than 0.184741
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561539 15.280252
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561538 15.280236
|
||
|
||
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 -108.617404309764865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4682 %
|
||
|
||
Double Excitation Contribution : 12.5318 %
|
||
|
||
||T1||/||T2|| : 2.6419
|
||
|
||
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 | 16 | | 0.925937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.244885 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.146555 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.102356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.187049
|
||
|
||
Printed all double excitations greater than 0.070800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.972035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4654380197 12.6652127793
|
||
2 0.8642698828 23.5179798414
|
||
3 0.9337905315 25.4097329244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.713504629485641
|
||
@@ 2 2 -108.314672766382046
|
||
@@ 2 3 -108.245152117657611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 1.6168 %
|
||
|
||
||T1||/||T2|| : 7.2192
|
||
|
||
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 | 16 | | 0.978943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041136 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038221 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077735 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0729 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1726 % / 73.7545 %
|
||
|
||
||T1||/||T2|| : 0.2543
|
||
|
||
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 | 5 | | 0.231366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564981 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434498 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.591919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.049287
|
||
|
||
|
||
Printed all double excitations greater than 0.193832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8691 % / 61.8075 %
|
||
|
||
||T1||/||T2|| : 0.1854
|
||
|
||
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 | 5 | | -0.060948 |
|
||
| 6 5 | 1 2 | 16 | | 0.164307 |
|
||
| 6 5 | 2 2 | 17 | | 0.043038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572234 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553028 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.519793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.036460
|
||
|
||
|
||
Printed all double excitations greater than 0.196649
|
||
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= 0.933791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465460 12.665820
|
||
2 0.865306 23.546163
|
||
3 0.935024 25.443299
|
||
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= 0.935024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465462 12.665857
|
||
2 0.865275 23.545318
|
||
3 0.934985 25.442235
|
||
|
||
Converged root to diff. 0.000039 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.243957678505495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 1.6116 %
|
||
|
||
||T1||/||T2|| : 7.2308
|
||
|
||
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 | 16 | | 0.978976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041058 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038141 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077548 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1971 %
|
||
|
||
Double Excitation Contribution (+/-): 20.0664 % / 73.7365 %
|
||
|
||
||T1||/||T2|| : 0.2570
|
||
|
||
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 | 5 | | 0.233982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564544 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.433317 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.049788
|
||
|
||
|
||
Printed all double excitations greater than 0.193704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8658 % / 61.7720 %
|
||
|
||
||T1||/||T2|| : 0.1865
|
||
|
||
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 | 5 | | -0.064826 |
|
||
| 6 5 | 1 2 | 16 | | 0.163850 |
|
||
| 6 5 | 2 2 | 17 | | 0.043464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572153 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553405 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.518943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.036673
|
||
|
||
|
||
Printed all double excitations greater than 0.196609
|
||
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= 0.865275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465501 12.666935
|
||
2 0.867096 23.594881
|
||
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= 0.867096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465503 12.666994
|
||
2 0.867052 23.593689
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.311890508242413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2640 % / 1.6027 %
|
||
|
||
||T1||/||T2|| : 7.2506
|
||
|
||
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 | 16 | | 0.979034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040934 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038017 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077233 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198125
|
||
|
||
|
||
Printed all double excitations greater than 0.027325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 19.8808 % / 73.6996 %
|
||
|
||
||T1||/||T2|| : 0.2619
|
||
|
||
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 | 5 | | 0.238609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563848 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.431244 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.050674
|
||
|
||
|
||
Printed all double excitations greater than 0.193474
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465750 12.673692
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465750 12.673698
|
||
|
||
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 -108.713192821327937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.5584 %
|
||
|
||
||T1||/||T2|| : 7.3526
|
||
|
||
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 | 16 | | 0.979323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040245 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.037309 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.075632 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.036586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198175
|
||
|
||
|
||
Printed all double excitations greater than 0.026953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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= 1.040174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5608287640 15.2609269725
|
||
2 0.9369057745 25.4945029992
|
||
3 0.9882301951 26.8911115263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.618113885188222
|
||
@@ 3 2 -108.242036874634692
|
||
@@ 3 3 -108.190712454077897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8714 %
|
||
|
||
Double Excitation Contribution : 13.1286 %
|
||
|
||
||T1||/||T2|| : 2.5723
|
||
|
||
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 | 16 | | 0.922671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.151035 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.251809 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186410
|
||
|
||
Printed all double excitations greater than 0.072467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8289 %
|
||
|
||
Double Excitation Contribution : 86.1711 %
|
||
|
||
||T1||/||T2|| : 0.4006
|
||
|
||
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 | 5 | | -0.293803 |
|
||
| 7 5 | 1 2 | 16 | | 0.219298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.576300 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.074375
|
||
|
||
Printed all double excitations greater than 0.185657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6405 %
|
||
|
||
Double Excitation Contribution : 18.3595 %
|
||
|
||
||T1||/||T2|| : 2.1087
|
||
|
||
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 | 5 | | 0.897089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097626 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089653 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.216841 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.265259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.180710
|
||
|
||
Printed all double excitations greater than 0.085696
|
||
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= 0.988230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560910 15.263144
|
||
2 0.938351 25.533826
|
||
3 0.988504 26.898553
|
||
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= 0.988504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560910 15.263136
|
||
2 0.938344 25.533633
|
||
3 0.988503 26.898529
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.190439853208787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9484 %
|
||
|
||
Double Excitation Contribution : 13.0516 %
|
||
|
||
||T1||/||T2|| : 2.5811
|
||
|
||
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 | 16 | | 0.923093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.150459 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250926 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186492
|
||
|
||
Printed all double excitations greater than 0.072254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2512 %
|
||
|
||
Double Excitation Contribution : 85.7488 %
|
||
|
||
||T1||/||T2|| : 0.4077
|
||
|
||
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 | 5 | | -0.301788 |
|
||
| 7 5 | 1 2 | 16 | | 0.217988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.575612 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.075501
|
||
|
||
Printed all double excitations greater than 0.185201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0509 %
|
||
|
||
Double Excitation Contribution : 17.9491 %
|
||
|
||
||T1||/||T2|| : 2.1381
|
||
|
||
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 | 5 | | 0.899259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097583 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089706 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.219663 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.256754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.181164
|
||
|
||
Printed all double excitations greater than 0.084733
|
||
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= 0.938344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560988 15.265251
|
||
2 0.939685 25.570129
|
||
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= 0.939685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560986 15.265213
|
||
2 0.939653 25.569249
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.239290006275738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0180 %
|
||
|
||
Double Excitation Contribution : 12.9820 %
|
||
|
||
||T1||/||T2|| : 2.5890
|
||
|
||
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 | 16 | | 0.923475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149930 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250128 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.104829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186567
|
||
|
||
Printed all double excitations greater than 0.072061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6772 %
|
||
|
||
Double Excitation Contribution : 85.3228 %
|
||
|
||
||T1||/||T2|| : 0.4148
|
||
|
||
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 | 5 | | -0.309578 |
|
||
| 7 5 | 1 2 | 16 | | 0.216746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574768 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.646313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.076622
|
||
|
||
Printed all double excitations greater than 0.184741
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561539 15.280252
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561538 15.280236
|
||
|
||
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 -108.617404309764865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4682 %
|
||
|
||
Double Excitation Contribution : 12.5318 %
|
||
|
||
||T1||/||T2|| : 2.6419
|
||
|
||
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 | 16 | | 0.925937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.146555 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.244885 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.102356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.187049
|
||
|
||
Printed all double excitations greater than 0.070800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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= 0.972035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4654380197 12.6652127793
|
||
2 0.8642698828 23.5179798414
|
||
3 0.9337905315 25.4097329244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.713504629485641
|
||
@@ 3 2 -108.314672766382046
|
||
@@ 3 3 -108.245152117657611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 1.6168 %
|
||
|
||
||T1||/||T2|| : 7.2192
|
||
|
||
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 | 16 | | 0.978943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077735 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041136 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038221 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198108
|
||
|
||
|
||
Printed all double excitations greater than 0.027442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0729 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1726 % / 73.7545 %
|
||
|
||
||T1||/||T2|| : 0.2543
|
||
|
||
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 | 5 | | 0.231366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564981 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.434498 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.591919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.049287
|
||
|
||
|
||
Printed all double excitations greater than 0.193832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8691 % / 61.8075 %
|
||
|
||
||T1||/||T2|| : 0.1854
|
||
|
||
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 | 5 | | -0.060948 |
|
||
| 7 5 | 1 2 | 16 | | 0.164307 |
|
||
| 7 5 | 2 2 | 17 | | 0.043038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553028 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572234 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.519793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.036460
|
||
|
||
|
||
Printed all double excitations greater than 0.196649
|
||
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= 0.933791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465460 12.665820
|
||
2 0.865306 23.546163
|
||
3 0.935024 25.443299
|
||
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= 0.935024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465462 12.665857
|
||
2 0.865275 23.545318
|
||
3 0.934985 25.442235
|
||
|
||
Converged root to diff. 0.000039 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.243957678505495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 1.6116 %
|
||
|
||
||T1||/||T2|| : 7.2308
|
||
|
||
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 | 16 | | 0.978976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077548 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041058 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038141 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1971 %
|
||
|
||
Double Excitation Contribution (+/-): 20.0664 % / 73.7365 %
|
||
|
||
||T1||/||T2|| : 0.2570
|
||
|
||
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 | 5 | | 0.233982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564544 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.433317 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.049788
|
||
|
||
|
||
Printed all double excitations greater than 0.193704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8658 % / 61.7720 %
|
||
|
||
||T1||/||T2|| : 0.1865
|
||
|
||
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 | 5 | | -0.064826 |
|
||
| 7 5 | 1 2 | 16 | | 0.163850 |
|
||
| 7 5 | 2 2 | 17 | | 0.043464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553405 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572153 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.518943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.036673
|
||
|
||
|
||
Printed all double excitations greater than 0.196609
|
||
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= 0.865275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465501 12.666935
|
||
2 0.867096 23.594881
|
||
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= 0.867096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465503 12.666994
|
||
2 0.867052 23.593689
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.311890508242413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2640 % / 1.6027 %
|
||
|
||
||T1||/||T2|| : 7.2506
|
||
|
||
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 | 16 | | 0.979034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077233 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040934 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038017 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198125
|
||
|
||
|
||
Printed all double excitations greater than 0.027325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4196 %
|
||
|
||
Double Excitation Contribution (+/-): 19.8808 % / 73.6996 %
|
||
|
||
||T1||/||T2|| : 0.2619
|
||
|
||
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 | 5 | | 0.238609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563848 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431244 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.050674
|
||
|
||
|
||
Printed all double excitations greater than 0.193474
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465750 12.673692
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465750 12.673698
|
||
|
||
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 -108.713192821327937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.5584 %
|
||
|
||
||T1||/||T2|| : 7.3526
|
||
|
||
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 | 16 | | 0.979323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.075632 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040245 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.037309 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.036586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198175
|
||
|
||
|
||
Printed all double excitations greater than 0.026953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 1.068158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8500839862 23.1319619581
|
||
2 1.0502106099 28.5776844078
|
||
3 1.0594809608 28.8299434884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.328858663003246
|
||
@@ 4 2 -108.128732039246913
|
||
@@ 4 3 -108.119461688328570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2695 %
|
||
|
||
Double Excitation Contribution : 99.7305 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
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 | 3 | | -0.045689 |
|
||
| 8 5 | 1 2 | 9 | | 0.024191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437630 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010382
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5409 %
|
||
|
||
Double Excitation Contribution : 27.4591 %
|
||
|
||
||T1||/||T2|| : 1.6254
|
||
|
||
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 | 6 | | 0.601360 |
|
||
| 3 2 | 1 1 | 4 | | 0.601360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.133034 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208249 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.222287 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208249 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.222287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.170342
|
||
|
||
Printed all double excitations greater than 0.104803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9488 %
|
||
|
||
Double Excitation Contribution : 16.0512 %
|
||
|
||
||T1||/||T2|| : 2.2869
|
||
|
||
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 | 6 | | 0.647475 |
|
||
| 3 2 | 1 1 | 4 | | -0.647475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.159331 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.159331 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.159331 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.183247
|
||
|
||
Printed all double excitations greater than 0.080128
|
||
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= 1.059481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850332 23.138723
|
||
2 1.050263 28.579104
|
||
3 1.059518 28.830947
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.119424809870395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution : 99.7303 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
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 | 3 | | -0.045705 |
|
||
| 8 5 | 1 2 | 9 | | 0.024208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437884 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010387
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.6686 %
|
||
|
||
Double Excitation Contribution : 27.3314 %
|
||
|
||
||T1||/||T2|| : 1.6306
|
||
|
||
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 | 6 | | 0.601893 |
|
||
| 3 2 | 1 1 | 4 | | 0.601893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.132035 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208206 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.221274 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208206 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.221274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.170492
|
||
|
||
Printed all double excitations greater than 0.104559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9974 %
|
||
|
||
Double Excitation Contribution : 16.0026 %
|
||
|
||
||T1||/||T2|| : 2.2911
|
||
|
||
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 | 6 | | 0.647664 |
|
||
| 3 2 | 1 1 | 4 | | -0.647664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.158981 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.158981 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.158981 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.158981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.183300
|
||
|
||
Printed all double excitations greater than 0.080006
|
||
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= 1.050263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850595 23.145858
|
||
2 1.050316 28.580551
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.128626679825146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2700 %
|
||
|
||
Double Excitation Contribution : 99.7300 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
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 | 3 | | -0.045721 |
|
||
| 8 5 | 1 2 | 9 | | 0.024233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.438184 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010392
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7988 %
|
||
|
||
Double Excitation Contribution : 27.2012 %
|
||
|
||
||T1||/||T2|| : 1.6359
|
||
|
||
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 | 6 | | 0.602436 |
|
||
| 3 2 | 1 1 | 4 | | 0.602436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.130938 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208259 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.220179 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208259 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.220179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.170644
|
||
|
||
Printed all double excitations greater than 0.104310
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855880 23.289667
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855748 23.286100
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855752 23.286188
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.323190950596626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2751 %
|
||
|
||
Double Excitation Contribution : 99.7249 %
|
||
|
||
||T1||/||T2|| : 0.0525
|
||
|
||
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 | 3 | | -0.046035 |
|
||
| 8 5 | 1 2 | 9 | | 0.024649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.443582 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.870427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.010490
|
||
|
||
Printed all double excitations greater than 0.199725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 1.048400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8183054101 22.2672229164
|
||
2 0.9469317581 25.7673238906
|
||
3 0.9941988915 27.0535280164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.360637239021301
|
||
@@ 4 2 -108.232010891050564
|
||
@@ 4 3 -108.184743757709427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5775 % / 99.4201 %
|
||
|
||
||T1||/||T2|| : 0.0049
|
||
|
||
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 | 6 | | 0.003350 |
|
||
| 3 2 | 1 1 | 4 | | -0.003350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.431026 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.872714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000980
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0825 % / 97.3483 %
|
||
|
||
||T1||/||T2|| : 0.1624
|
||
|
||
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 | 6 | | 0.112258 |
|
||
| 3 2 | 1 1 | 4 | | 0.112258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501085 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448998 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.501085 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.032057
|
||
|
||
|
||
Printed all double excitations greater than 0.197414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3087 % / 91.3763 %
|
||
|
||
||T1||/||T2|| : 0.3012
|
||
|
||
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 | 6 | | -0.202281 |
|
||
| 3 2 | 1 1 | 4 | | 0.202281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.217567 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471332 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.421392 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471332 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.421392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.057672
|
||
|
||
|
||
Printed all double excitations greater than 0.191505
|
||
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= 0.994199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.819875 22.309936
|
||
2 0.948086 25.798732
|
||
3 0.995707 27.094577
|
||
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= 0.995707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.819832 22.308769
|
||
2 0.948055 25.797890
|
||
3 0.995670 27.093547
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.183273093166704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5782 % / 99.4195 %
|
||
|
||
||T1||/||T2|| : 0.0048
|
||
|
||
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 | 6 | | 0.003276 |
|
||
| 3 2 | 1 1 | 4 | | -0.003276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.432644 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000960
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0825 % / 97.2818 %
|
||
|
||
||T1||/||T2|| : 0.1645
|
||
|
||
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 | 6 | | 0.113728 |
|
||
| 3 2 | 1 1 | 4 | | 0.113728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500838 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448825 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500838 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.032470
|
||
|
||
|
||
Printed all double excitations greater than 0.197347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3060 % / 90.9605 %
|
||
|
||
||T1||/||T2|| : 0.3093
|
||
|
||
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 | 6 | | -0.207353 |
|
||
| 3 2 | 1 1 | 4 | | 0.207353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.212422 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471895 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.419679 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471895 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.419679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.059105
|
||
|
||
|
||
Printed all double excitations greater than 0.191067
|
||
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= 0.948055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821165 22.345026
|
||
2 0.949041 25.824711
|
||
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= 0.949041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821137 22.344287
|
||
2 0.949021 25.824175
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.229921633914699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5786 % / 99.4192 %
|
||
|
||
||T1||/||T2|| : 0.0047
|
||
|
||
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 | 6 | | 0.003204 |
|
||
| 3 2 | 1 1 | 4 | | -0.003204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.433974 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000940
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0826 % / 97.2230 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
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 | 6 | | 0.115008 |
|
||
| 3 2 | 1 1 | 4 | | 0.115008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500668 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448623 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500668 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.032829
|
||
|
||
|
||
Printed all double excitations greater than 0.197287
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824510 22.436055
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824424 22.433731
|
||
|
||
Converged root to diff. 0.000085 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.354518182296616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5799 % / 99.4181 %
|
||
|
||
||T1||/||T2|| : 0.0045
|
||
|
||
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 | 6 | | 0.003053 |
|
||
| 3 2 | 1 1 | 4 | | -0.003053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.437216 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000900
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.859889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5151741575 14.0186019361
|
||
2 0.7142188148 19.4348825795
|
||
3 0.8578011389 23.3419563659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.663768491612785
|
||
@@ 5 2 -108.464723834363369
|
||
@@ 5 3 -108.321141510279972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4280 %
|
||
|
||
Double Excitation Contribution : 3.5720 %
|
||
|
||
||T1||/||T2|| : 5.1957
|
||
|
||
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 | 19 | | 0.688849 |
|
||
| 7 3 | 1 1 | 22 | | -0.688849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4074 %
|
||
|
||
Double Excitation Contribution : 3.5926 %
|
||
|
||
||T1||/||T2|| : 5.1803
|
||
|
||
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 | 19 | | 0.673220 |
|
||
| 7 3 | 1 1 | 22 | | 0.673220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043779 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043779 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196375
|
||
|
||
Printed all double excitations greater than 0.037908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2506 %
|
||
|
||
Double Excitation Contribution : 6.7494 %
|
||
|
||
||T1||/||T2|| : 3.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.954413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051959
|
||
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= 0.857801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515182 14.018807
|
||
2 0.714233 19.435277
|
||
3 0.857801 23.341946
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.321141891964942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4280 %
|
||
|
||
Double Excitation Contribution : 3.5720 %
|
||
|
||
||T1||/||T2|| : 5.1957
|
||
|
||
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 | 19 | | 0.688849 |
|
||
| 7 3 | 1 1 | 22 | | -0.688849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4074 %
|
||
|
||
Double Excitation Contribution : 3.5926 %
|
||
|
||
||T1||/||T2|| : 5.1803
|
||
|
||
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 | 19 | | 0.673220 |
|
||
| 7 3 | 1 1 | 22 | | 0.673220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043778 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043778 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196375
|
||
|
||
Printed all double excitations greater than 0.037908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2506 %
|
||
|
||
Double Excitation Contribution : 6.7494 %
|
||
|
||
||T1||/||T2|| : 3.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.954412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051959
|
||
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= 0.714233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515690 14.032632
|
||
2 0.715220 19.462134
|
||
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= 0.715220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515687 14.032545
|
||
2 0.715214 19.461969
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.463728435166374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4564 %
|
||
|
||
Double Excitation Contribution : 3.5436 %
|
||
|
||
||T1||/||T2|| : 5.2173
|
||
|
||
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 | 19 | | 0.688939 |
|
||
| 7 3 | 1 1 | 22 | | -0.688939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041317 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078056 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041317 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196424
|
||
|
||
Printed all double excitations greater than 0.037649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4343 %
|
||
|
||
Double Excitation Contribution : 3.5657 %
|
||
|
||
||T1||/||T2|| : 5.2004
|
||
|
||
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 | 19 | | 0.673191 |
|
||
| 7 3 | 1 1 | 22 | | 0.673191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043693 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.072616 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043693 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
Printed all double excitations greater than 0.037766
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516311 14.049540
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516309 14.049492
|
||
|
||
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 -108.662633320428441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4901 %
|
||
|
||
Double Excitation Contribution : 3.5099 %
|
||
|
||
||T1||/||T2|| : 5.2432
|
||
|
||
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 | 19 | | 0.689048 |
|
||
| 7 3 | 1 1 | 22 | | -0.689048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041189 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077147 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041189 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.077147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196459
|
||
|
||
Printed all double excitations greater than 0.037469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.805218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4176824400 11.3657173522
|
||
2 0.4641266701 12.6295291425
|
||
3 0.8019253328 21.8214983386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.761260209177181
|
||
@@ 5 2 -108.714815979051025
|
||
@@ 5 3 -108.377017316360210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.3922 %
|
||
|
||
||T1||/||T2|| : 13.8292
|
||
|
||
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 | 19 | | 0.692699 |
|
||
| 7 3 | 1 1 | 22 | | 0.692699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003503 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003503 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4493 %
|
||
|
||
||T1||/||T2|| : 13.5078
|
||
|
||
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 | 19 | | 0.695709 |
|
||
| 7 3 | 1 1 | 22 | | -0.695709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2866 % / 2.1616 %
|
||
|
||
||T1||/||T2|| : 6.3124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.948526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031293
|
||
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= 0.801925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417686 11.365821
|
||
2 0.464133 12.629695
|
||
3 0.801922 21.821405
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.377020747474347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.3922 %
|
||
|
||
||T1||/||T2|| : 13.8292
|
||
|
||
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 | 19 | | 0.692699 |
|
||
| 7 3 | 1 1 | 22 | | 0.692699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003502 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003502 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4493 %
|
||
|
||
||T1||/||T2|| : 13.5078
|
||
|
||
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 | 19 | | 0.695709 |
|
||
| 7 3 | 1 1 | 22 | | -0.695709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2866 % / 2.1616 %
|
||
|
||
||T1||/||T2|| : 6.3124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.948526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031293
|
||
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= 0.464133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418129 11.377873
|
||
2 0.464779 12.647272
|
||
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= 0.464779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418129 11.377856
|
||
2 0.464778 12.647246
|
||
|
||
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 -108.714164908068796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.3899 %
|
||
|
||
||T1||/||T2|| : 13.8683
|
||
|
||
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 | 19 | | 0.692665 |
|
||
| 7 3 | 1 1 | 22 | | 0.692665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003414 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003414 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004243 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003760 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003623 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006512 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011660 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009209 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003095 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003420 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006810 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003371 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003826 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005426 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008303 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003114 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004243 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003760 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003623 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006512 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003371 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003826 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005426 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008303 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010210 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009209 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003848 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003114 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009822 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011660 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003095 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003420 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006810 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004951 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004951 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003345 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011135 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011135 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006109 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003772 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003286 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004549 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003065 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004555 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004643 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003478 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004966 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007655 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007655 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005133 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003160 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003135 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006494 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003845 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004866 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003754 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011429 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003758 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004709 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003736 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003079 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010621 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010621 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003079 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007920 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011135 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003345 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011135 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006109 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003772 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003286 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007655 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004549 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004555 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004643 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003478 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004966 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003065 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007655 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003135 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003079 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005133 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003754 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011429 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003845 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004866 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003736 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006494 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010621 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003758 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004709 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003160 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003079 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007920 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010621 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003760 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003760 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010210 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003848 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0951 % / 0.4472 %
|
||
|
||
||T1||/||T2|| : 13.5415
|
||
|
||
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 | 19 | | 0.695694 |
|
||
| 7 3 | 1 1 | 22 | | -0.695694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003101 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003101 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003963 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004622 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003963 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004622 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003489 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003489 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004517 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003934 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003762 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007363 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011593 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012729 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004752 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003766 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006339 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004713 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003590 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003584 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005250 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008196 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003023 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013245 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004758 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003334 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004517 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003934 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003762 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007363 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003590 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003584 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005250 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008196 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003454 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013245 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003334 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007286 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002992 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004758 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003023 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004122 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012729 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011593 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004752 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003766 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006339 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004713 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004734 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004520 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004734 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004520 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003364 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011344 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003359 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005171 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003026 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003955 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003588 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004494 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003252 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004675 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004722 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003528 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004916 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007593 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003117 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005016 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003179 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003137 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004991 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004098 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004654 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006644 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003321 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005091 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004167 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012017 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003852 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004804 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003416 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003698 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010399 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003256 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004083 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005179 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005171 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003364 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011344 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003359 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003026 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005893 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003955 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003588 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004494 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004675 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004722 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003528 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004916 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003252 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007593 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003117 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003137 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003256 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004991 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005016 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004098 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003179 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004654 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004083 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004167 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012017 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003321 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005091 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003416 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006644 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003852 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004804 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003698 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010399 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005179 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004656 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006736 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003247 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004604 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003826 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003886 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006865 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003545 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004656 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006736 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003247 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004604 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007286 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003826 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003454 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003545 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002992 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004122 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003886 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418187 11.379448
|
||
|
||
Converged root to diff. -0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.760755611019391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1272 % / 0.3896 %
|
||
|
||
||T1||/||T2|| : 13.8731
|
||
|
||
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 | 19 | | 0.692664 |
|
||
| 7 3 | 1 1 | 22 | | 0.692664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004047 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004610 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004047 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004610 |
|
||
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003412 |
|
||
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003412 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004238 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003757 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003621 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006506 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011655 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009206 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003091 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003418 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006808 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003368 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003825 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005425 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008298 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003115 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004238 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003757 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003621 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006506 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003368 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003825 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005425 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008298 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010204 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009206 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003846 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003115 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009821 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011655 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003091 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003418 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006808 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004950 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004950 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003342 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011132 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011132 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006106 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003771 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003284 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004546 |
|
||
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003063 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004551 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004641 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003475 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004965 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007654 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007654 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005134 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003159 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003270 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003134 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006493 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003843 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004865 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003752 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011423 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004707 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003732 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010619 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010619 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002979 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007916 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011132 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003342 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011132 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006106 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003771 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003284 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007654 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004546 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004551 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004641 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003475 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004965 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 |
|
||
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003063 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007654 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003134 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005134 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003270 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003752 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011423 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003843 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004865 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003732 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006493 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010619 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004707 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003159 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007916 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010619 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002979 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003757 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003757 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010204 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003846 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 1.060706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4406256708 11.9900344199
|
||
2 0.9584171055 26.0798560913
|
||
3 1.0132582027 27.5721582562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.738316978398800
|
||
@@ 6 2 -108.220525543656407
|
||
@@ 6 3 -108.165684446511179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3199 %
|
||
|
||
Double Excitation Contribution : 6.6801 %
|
||
|
||
||T1||/||T2|| : 3.7376
|
||
|
||
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 | 7 | | 0.956489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164815 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105716 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2168 %
|
||
|
||
Double Excitation Contribution : 8.7832 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
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 | 10 | | 0.945924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.143395 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059558 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059890 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086819 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
Printed all double excitations greater than 0.059273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7112 %
|
||
|
||
Double Excitation Contribution : 69.2888 %
|
||
|
||
||T1||/||T2|| : 0.6658
|
||
|
||
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 | 19 | | 0.278363 |
|
||
| 5 2 | 1 1 | 10 | | -0.167378 |
|
||
| 6 1 | 1 2 | 4 | | 0.421770 |
|
||
| 6 1 | 1 3 | 7 | | -0.111644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.581657 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172546 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.503508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.110835
|
||
|
||
Printed all double excitations greater than 0.166480
|
||
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= 1.013258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440656 11.990866
|
||
2 0.958583 26.084372
|
||
3 1.014268 27.599624
|
||
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= 1.014268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440656 11.990859
|
||
2 0.958580 26.084287
|
||
3 1.014247 27.599062
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.164695733968202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3429 %
|
||
|
||
Double Excitation Contribution : 6.6571 %
|
||
|
||
||T1||/||T2|| : 3.7445
|
||
|
||
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 | 7 | | 0.956611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164461 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105464 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2992 %
|
||
|
||
Double Excitation Contribution : 8.7008 %
|
||
|
||
||T1||/||T2|| : 3.2393
|
||
|
||
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 | 10 | | 0.946467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141620 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059386 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059848 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086742 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9970 %
|
||
|
||
Double Excitation Contribution : 69.0030 %
|
||
|
||
||T1||/||T2|| : 0.6702
|
||
|
||
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 | 19 | | 0.282731 |
|
||
| 5 2 | 1 1 | 10 | | -0.165104 |
|
||
| 6 1 | 1 2 | 4 | | 0.423028 |
|
||
| 6 1 | 1 3 | 7 | | -0.111363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.580683 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172157 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.501964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.111350
|
||
|
||
Printed all double excitations greater than 0.166136
|
||
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= 0.958580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440693 11.991865
|
||
2 0.958767 26.089367
|
||
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= 0.958767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440693 11.991863
|
||
2 0.958766 26.089352
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.220176578568712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3688 %
|
||
|
||
Double Excitation Contribution : 6.6312 %
|
||
|
||
||T1||/||T2|| : 3.7524
|
||
|
||
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 | 7 | | 0.956748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164055 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105176 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193255
|
||
|
||
Printed all double excitations greater than 0.051502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3890 %
|
||
|
||
Double Excitation Contribution : 8.6110 %
|
||
|
||
||T1||/||T2|| : 3.2578
|
||
|
||
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 | 10 | | 0.947061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139671 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059206 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059797 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086651 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.191195
|
||
|
||
Printed all double excitations greater than 0.058689
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441061 12.001887
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441061 12.001882
|
||
|
||
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 -108.737881572609041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5649 %
|
||
|
||
Double Excitation Contribution : 6.4351 %
|
||
|
||
||T1||/||T2|| : 3.8131
|
||
|
||
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 | 7 | | 0.957788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.160999 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102946 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193458
|
||
|
||
Printed all double excitations greater than 0.050735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 1.028331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3827108729 10.4140926025
|
||
2 0.9362400609 25.4763880094
|
||
3 0.9538350292 25.9551714532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.796231776311544
|
||
@@ 6 2 -108.242702588280466
|
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@@ 6 3 -108.225107619937177
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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||
-------------------------------------------------------------
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|
||
Excitation Energy : 10.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 1.0769 %
|
||
|
||
||T1||/||T2|| : 8.6019
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||
|
||
Norm of Total Amplitude Vector : 1.0000
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||
|
||
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+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
|
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| 6 1 | 1 3 | 7 | | 0.981816 |
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||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033021 |
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| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059116 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032751 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026558 |
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+=============================================================================+
|
||
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||
|
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Norm of Printed Amplitude Vector : 0.9851
|
||
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||
|
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Printed all single excitations greater than 0.198662
|
||
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||
|
||
Printed all double excitations greater than 0.023095
|
||
|
||
|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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|
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Excitation Energy : 25.4764 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8731 % / 4.7244 %
|
||
|
||
||T1||/||T2|| : 4.1067
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||
|
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 5 2 | 1 1 | 10 | | 0.961485 |
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+-----------------------------------------------------------------------------+
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| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.146835 |
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| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.049215 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.077353 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.094099 |
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+=============================================================================+
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||
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||
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Norm of Printed Amplitude Vector : 0.9815
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||
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||
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||
Printed all single excitations greater than 0.194322
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Printed all double excitations greater than 0.047318
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 25.9552 eV
|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
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||
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||
|
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Single Excitation Contribution : 41.2366 %
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Double Excitation Contribution (+/-): 10.7781 % / 47.9853 %
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||T1||/||T2|| : 0.8377
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 5 | 1 2 | 19 | | 0.224036 |
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| 5 2 | 1 1 | 10 | | 0.521793 |
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| 6 1 | 1 2 | 4 | | -0.276530 |
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+-----------------------------------------------------------------------------+
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| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.394828 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.316498 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.521187 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9626
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Printed all single excitations greater than 0.128431
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Printed all double excitations greater than 0.153315
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Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
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Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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||
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CC3 excitation energies with Omega= 0.953835
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.382778 10.415922
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2 0.936653 25.487637
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3 0.955512 26.000800
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Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
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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= 0.955512
|
||
=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
|
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|
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Excitation no. Hartree eV
|
||
-------------- ------- --
|
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1 0.382779 10.415937
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2 0.936648 25.487481
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3 0.955479 25.999910
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||
|
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Converged root to diff. 0.000033 for root 3 in 3 iterations
|
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Total excited state energies for states of symmetry/spin 6 3
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||
Excitation no. Energy (Hartree)
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-------------------------------------
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@@@ 6 3 -108.223463524018626
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 10.4159 eV
|
||
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||
|
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CC_PRAM:Overall Contribution of the Different Components
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||
--------------------------------------------------------
|
||
|
||
|
||
|
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Single Excitation Contribution : 98.6720 %
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Double Excitation Contribution (+/-): 0.2555 % / 1.0725 %
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||T1||/||T2|| : 8.6198
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|
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Norm of Total Amplitude Vector : 1.0000
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|
||
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 1 | 1 3 | 7 | | 0.981847 |
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+-----------------------------------------------------------------------------+
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| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032935 |
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| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058935 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032638 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026469 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9851
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Printed all single excitations greater than 0.198668
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Printed all double excitations greater than 0.023048
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||
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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|
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Excitation Energy : 25.4875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
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Single Excitation Contribution : 94.9466 %
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|
||
Double Excitation Contribution (+/-): 0.7722 % / 4.2811 %
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||
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||
||T1||/||T2|| : 4.3346
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||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.963864 |
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+-----------------------------------------------------------------------------+
|
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| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.138021 |
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| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050259 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.070970 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.084645 |
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+=============================================================================+
|
||
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|
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Norm of Printed Amplitude Vector : 0.9812
|
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Printed all single excitations greater than 0.194881
|
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|
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Printed all double excitations greater than 0.044959
|
||
|
||
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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|
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Excitation Energy : 25.9999 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
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|
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|
||
|
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Single Excitation Contribution : 38.2802 %
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|
||
Double Excitation Contribution (+/-): 11.2713 % / 50.4485 %
|
||
|
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||T1||/||T2|| : 0.7875
|
||
|
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Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
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| 2 5 | 1 2 | 19 | | 0.229416 |
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| 5 2 | 1 1 | 10 | | 0.487737 |
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| 6 1 | 1 2 | 4 | | -0.281077 |
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+-----------------------------------------------------------------------------+
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| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.407357 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.323776 |
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| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.533868 |
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+=============================================================================+
|
||
|
||
|
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Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
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Printed all single excitations greater than 0.123742
|
||
|
||
|
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Printed all double excitations greater than 0.157124
|
||
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= 0.936648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382774 10.415821
|
||
2 0.936743 25.490069
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
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@@@ 6 2 -108.242199835114903
|
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.6204
|
||
|
||
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 | 7 | | 0.981848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032934 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058930 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032637 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7501 % / 4.1877 %
|
||
|
||
||T1||/||T2|| : 4.3877
|
||
|
||
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 | 10 | | 0.964349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.136055 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050472 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.069494 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.082585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.195000
|
||
|
||
|
||
Printed all double excitations greater than 0.044442
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383271 10.429339
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.383271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383271 10.429341
|
||
|
||
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 -108.795671425216725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0442 %
|
||
|
||
||T1||/||T2|| : 8.7355
|
||
|
||
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 | 7 | | 0.982038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032388 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057735 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031945 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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= 1.060706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4406256708 11.9900344199
|
||
2 0.9584171055 26.0798560913
|
||
3 1.0132582027 27.5721582562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.738316978398800
|
||
@@ 7 2 -108.220525543656407
|
||
@@ 7 3 -108.165684446511179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3199 %
|
||
|
||
Double Excitation Contribution : 6.6801 %
|
||
|
||
||T1||/||T2|| : 3.7376
|
||
|
||
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 | 7 | | 0.956489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164815 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105716 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193204
|
||
|
||
Printed all double excitations greater than 0.051692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2168 %
|
||
|
||
Double Excitation Contribution : 8.7832 %
|
||
|
||
||T1||/||T2|| : 3.2226
|
||
|
||
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 | 11 | | 0.945924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.143395 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059558 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059890 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086819 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191015
|
||
|
||
Printed all double excitations greater than 0.059273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7112 %
|
||
|
||
Double Excitation Contribution : 69.2888 %
|
||
|
||
||T1||/||T2|| : 0.6658
|
||
|
||
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 | 19 | | 0.278363 |
|
||
| 5 3 | 1 1 | 11 | | -0.167378 |
|
||
| 7 1 | 1 2 | 4 | | 0.421770 |
|
||
| 7 1 | 1 3 | 7 | | -0.111644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.581657 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172546 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.503508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.110835
|
||
|
||
Printed all double excitations greater than 0.166480
|
||
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= 1.013258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440656 11.990866
|
||
2 0.958583 26.084372
|
||
3 1.014268 27.599624
|
||
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= 1.014268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440656 11.990859
|
||
2 0.958580 26.084287
|
||
3 1.014247 27.599062
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.164695733968202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3429 %
|
||
|
||
Double Excitation Contribution : 6.6571 %
|
||
|
||
||T1||/||T2|| : 3.7445
|
||
|
||
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 | 7 | | 0.956611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164461 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105464 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2992 %
|
||
|
||
Double Excitation Contribution : 8.7008 %
|
||
|
||
||T1||/||T2|| : 3.2393
|
||
|
||
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 | 11 | | 0.946467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141620 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059386 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059848 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086742 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9970 %
|
||
|
||
Double Excitation Contribution : 69.0030 %
|
||
|
||
||T1||/||T2|| : 0.6702
|
||
|
||
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 | 19 | | 0.282731 |
|
||
| 5 3 | 1 1 | 11 | | -0.165104 |
|
||
| 7 1 | 1 2 | 4 | | 0.423028 |
|
||
| 7 1 | 1 3 | 7 | | -0.111363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.580683 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172157 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.501964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.111350
|
||
|
||
Printed all double excitations greater than 0.166136
|
||
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= 0.958580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440693 11.991865
|
||
2 0.958767 26.089367
|
||
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= 0.958767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440693 11.991863
|
||
2 0.958766 26.089352
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.220176578568712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3688 %
|
||
|
||
Double Excitation Contribution : 6.6312 %
|
||
|
||
||T1||/||T2|| : 3.7524
|
||
|
||
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 | 7 | | 0.956748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164055 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105176 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193255
|
||
|
||
Printed all double excitations greater than 0.051502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3890 %
|
||
|
||
Double Excitation Contribution : 8.6110 %
|
||
|
||
||T1||/||T2|| : 3.2578
|
||
|
||
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 | 11 | | 0.947061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139671 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059206 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059797 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086651 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.191195
|
||
|
||
Printed all double excitations greater than 0.058689
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441061 12.001887
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441061 12.001882
|
||
|
||
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 -108.737881572609041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5649 %
|
||
|
||
Double Excitation Contribution : 6.4351 %
|
||
|
||
||T1||/||T2|| : 3.8131
|
||
|
||
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 | 7 | | 0.957788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.160999 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102946 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193458
|
||
|
||
Printed all double excitations greater than 0.050735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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= 1.028331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3827108729 10.4140926025
|
||
2 0.9362400609 25.4763880094
|
||
3 0.9538350292 25.9551714532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.796231776311544
|
||
@@ 7 2 -108.242702588280466
|
||
@@ 7 3 -108.225107619937191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 1.0769 %
|
||
|
||
||T1||/||T2|| : 8.6019
|
||
|
||
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 | 7 | | 0.981816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033021 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032751 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059116 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8731 % / 4.7244 %
|
||
|
||
||T1||/||T2|| : 4.1067
|
||
|
||
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 | 11 | | 0.961485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.146835 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.077353 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.094099 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.049215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.194322
|
||
|
||
|
||
Printed all double excitations greater than 0.047318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.2366 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7781 % / 47.9853 %
|
||
|
||
||T1||/||T2|| : 0.8377
|
||
|
||
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 | 19 | | 0.224036 |
|
||
| 5 3 | 1 1 | 11 | | 0.521793 |
|
||
| 7 1 | 1 2 | 4 | | -0.276530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.394828 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.316498 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.521187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.128431
|
||
|
||
|
||
Printed all double excitations greater than 0.153315
|
||
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= 0.953835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382778 10.415922
|
||
2 0.936653 25.487637
|
||
3 0.955512 26.000800
|
||
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= 0.955512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382779 10.415937
|
||
2 0.936648 25.487481
|
||
3 0.955479 25.999910
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.223463524018626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.0725 %
|
||
|
||
||T1||/||T2|| : 8.6198
|
||
|
||
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 | 7 | | 0.981847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032935 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032638 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058935 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7722 % / 4.2811 %
|
||
|
||
||T1||/||T2|| : 4.3346
|
||
|
||
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 | 11 | | 0.963864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.138021 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.070970 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.084645 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.194881
|
||
|
||
|
||
Printed all double excitations greater than 0.044959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.2802 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2713 % / 50.4485 %
|
||
|
||
||T1||/||T2|| : 0.7875
|
||
|
||
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 | 19 | | 0.229416 |
|
||
| 5 3 | 1 1 | 11 | | 0.487737 |
|
||
| 7 1 | 1 2 | 4 | | -0.281077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.407357 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.323776 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.533868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.123742
|
||
|
||
|
||
Printed all double excitations greater than 0.157124
|
||
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= 0.936648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382774 10.415821
|
||
2 0.936743 25.490069
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.242199835114903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.6204
|
||
|
||
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 | 7 | | 0.981848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032934 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032637 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058930 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7501 % / 4.1877 %
|
||
|
||
||T1||/||T2|| : 4.3877
|
||
|
||
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 | 11 | | 0.964349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.136055 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.069494 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.082585 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.195000
|
||
|
||
|
||
Printed all double excitations greater than 0.044442
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383271 10.429339
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.383271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383271 10.429341
|
||
|
||
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 -108.795671425216725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.0442 %
|
||
|
||
||T1||/||T2|| : 8.7355
|
||
|
||
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 | 7 | | 0.982038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032388 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031945 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057735 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.143874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5033688700 13.6973637203
|
||
2 0.5139773513 13.9860351805
|
||
3 1.0454422716 28.4479313220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.675573779183253
|
||
@@ 8 2 -108.664965297896103
|
||
@@ 8 3 -108.133500377556629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9872 %
|
||
|
||
Double Excitation Contribution : 2.0128 %
|
||
|
||
||T1||/||T2|| : 6.9772
|
||
|
||
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 | 7 | | -0.693055 |
|
||
| 7 2 | 1 1 | 4 | | 0.693055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006350 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006350 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005992 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005992 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008847 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008847 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013041 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009280 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012941 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013730 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007346 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020483 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013838 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014133 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007530 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012083 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008931 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007530 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013041 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009280 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007346 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020483 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012941 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013730 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013838 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012083 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008931 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014133 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008975 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008641 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008975 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008641 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022080 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005681 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022080 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011670 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008152 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015211 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007108 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009295 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009637 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007301 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009560 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015211 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005789 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009960 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006051 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009221 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009221 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009960 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021359 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005920 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021359 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005681 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022080 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022080 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011670 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008152 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007108 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009295 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009637 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007301 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009560 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015211 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015211 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009960 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006051 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005789 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009960 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005920 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021359 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009221 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009221 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021359 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013041 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007598 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010286 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013838 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007100 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015983 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016195 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009280 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010695 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018086 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012688 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008955 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005824 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013192 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017039 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007604 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020136 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009280 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007598 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010286 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013192 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013041 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017039 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015983 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010695 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020136 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012688 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008955 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005824 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007604 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013838 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018086 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007100 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3596 %
|
||
|
||
Double Excitation Contribution : 3.6404 %
|
||
|
||
||T1||/||T2|| : 5.1448
|
||
|
||
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 | 7 | | 0.688627 |
|
||
| 7 2 | 1 1 | 4 | | 0.688627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041646 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080684 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041646 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0171 %
|
||
|
||
Double Excitation Contribution : 99.9829 %
|
||
|
||
||T1||/||T2|| : 0.0131
|
||
|
||
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 | 7 | | -0.009227 |
|
||
| 7 2 | 1 1 | 4 | | 0.009227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681338 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.002613
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
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= 1.045442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503693 13.706178
|
||
2 0.514426 13.998237
|
||
3 1.048328 28.526463
|
||
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= 1.048328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503684 13.705940
|
||
2 0.514414 13.997907
|
||
3 1.048247 28.524242
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.130696012892429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9895 %
|
||
|
||
Double Excitation Contribution : 2.0105 %
|
||
|
||
||T1||/||T2|| : 6.9813
|
||
|
||
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 | 7 | | -0.693058 |
|
||
| 7 2 | 1 1 | 4 | | 0.693058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006351 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006351 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005989 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005989 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008851 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008851 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013032 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009273 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012949 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013754 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007357 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020498 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013831 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014124 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007535 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012075 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008934 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007535 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013032 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009273 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007357 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020498 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012949 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013754 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013831 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012075 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008934 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014124 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008977 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008648 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008977 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008648 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005674 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022067 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011648 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008141 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008396 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015203 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007093 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009288 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009632 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007283 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009557 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015203 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005786 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009955 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006046 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008317 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009220 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009220 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009955 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008317 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021350 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005922 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021350 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005674 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022067 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011648 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008141 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008396 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007093 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009288 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009632 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007283 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009557 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015203 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015203 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009955 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006046 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008317 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008317 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005786 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009955 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005922 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021350 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009220 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009220 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021350 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013032 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007538 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010319 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013831 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007088 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015926 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016177 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009273 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010658 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018061 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012672 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008948 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005820 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013131 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017062 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007592 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020110 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009273 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007538 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010319 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013131 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013032 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017062 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015926 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010658 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020110 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012672 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008948 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005820 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007592 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013831 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018061 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007088 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
Printed all double excitations greater than 0.005672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3855 %
|
||
|
||
Double Excitation Contribution : 3.6145 %
|
||
|
||
||T1||/||T2|| : 5.1640
|
||
|
||
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 | 7 | | 0.688710 |
|
||
| 7 2 | 1 1 | 4 | | 0.688710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041561 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079980 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041561 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196352
|
||
|
||
Printed all double excitations greater than 0.038023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0166 %
|
||
|
||
Double Excitation Contribution : 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
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 | 7 | | -0.009105 |
|
||
| 7 2 | 1 1 | 4 | | 0.009105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681340 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.002577
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
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= 0.514414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505105 13.744618
|
||
2 0.516315 14.049637
|
||
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= 0.516315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505101 13.744508
|
||
2 0.516309 14.049491
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.662633322059676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9994 %
|
||
|
||
Double Excitation Contribution : 2.0006 %
|
||
|
||
||T1||/||T2|| : 6.9990
|
||
|
||
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 | 7 | | -0.693051 |
|
||
| 7 2 | 1 1 | 4 | | 0.693051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
Printed all double excitations greater than 0.005658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4903 %
|
||
|
||
Double Excitation Contribution : 3.5097 %
|
||
|
||
||T1||/||T2|| : 5.2433
|
||
|
||
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 | 7 | | 0.689048 |
|
||
| 7 2 | 1 1 | 4 | | 0.689048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041193 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077140 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041193 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196459
|
||
|
||
Printed all double excitations greater than 0.037468
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505125 13.745153
|
||
|
||
Converged root to diff. -0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.673817543444017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9994 %
|
||
|
||
Double Excitation Contribution : 2.0006 %
|
||
|
||
||T1||/||T2|| : 6.9990
|
||
|
||
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 | 7 | | -0.693051 |
|
||
| 7 2 | 1 1 | 4 | | 0.693051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197989
|
||
|
||
Printed all double excitations greater than 0.005658
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 0.964612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4637696801 12.6198149513
|
||
2 0.4935004841 13.4288312800
|
||
3 0.8855628525 24.0973910215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.715172969018795
|
||
@@ 8 2 -108.685442165087309
|
||
@@ 8 3 -108.293379796661256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.4504 %
|
||
|
||
||T1||/||T2|| : 13.4901
|
||
|
||
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 | 7 | | 0.695719 |
|
||
| 7 2 | 1 1 | 4 | | 0.695719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003484 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003484 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003105 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003105 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003944 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004233 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006206 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007146 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008247 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003668 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003443 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006853 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003443 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003944 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007397 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007146 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004160 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008247 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004233 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006206 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003479 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006853 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002985 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003668 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004509 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004509 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011373 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003386 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005186 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005939 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003978 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003592 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007612 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004525 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004683 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004731 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003564 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004919 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003116 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003146 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005009 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003180 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004658 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003251 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005001 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006672 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003893 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003360 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005130 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004247 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012138 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003874 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004831 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003423 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010423 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003703 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005183 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003386 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005186 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011373 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005939 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003978 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003592 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004525 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004683 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004731 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003564 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004919 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003116 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007612 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005001 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005009 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003146 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003703 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004247 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012138 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003360 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005130 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003423 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010423 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003874 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004831 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003180 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004658 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006672 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003251 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003893 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005183 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004662 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006755 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003627 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004921 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006882 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003609 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003604 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003860 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007472 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005276 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008227 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003249 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004622 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004809 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006077 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006371 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004718 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004542 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008414 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005974 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003790 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010013 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003249 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004622 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004542 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007397 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003627 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004160 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004921 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008414 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004662 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006755 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005974 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003860 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007472 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004809 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003479 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010013 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002985 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006371 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004718 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003790 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006882 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006077 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003609 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003604 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005276 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.9424 %
|
||
|
||
||T1||/||T2|| : 9.6392
|
||
|
||
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 | 7 | | 0.696110 |
|
||
| 7 2 | 1 1 | 4 | | -0.696110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021170 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041078 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021170 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4494 % / 98.3206 %
|
||
|
||
||T1||/||T2|| : 0.1116
|
||
|
||
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 | 11 | | -0.069827 |
|
||
| 8 1 | 1 3 | 3 | | 0.086010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687036 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.022181
|
||
|
||
|
||
Printed all double excitations greater than 0.198766
|
||
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= 0.885563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463954 12.624817
|
||
2 0.493808 13.437209
|
||
3 0.887255 24.143437
|
||
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= 0.887255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463950 12.624727
|
||
2 0.493804 13.437079
|
||
3 0.887220 24.142492
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.291722372347053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0959 % / 0.4498 %
|
||
|
||
||T1||/||T2|| : 13.4994
|
||
|
||
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 | 7 | | 0.695717 |
|
||
| 7 2 | 1 1 | 4 | | 0.695717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003485 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003485 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003104 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003104 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003941 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004234 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006212 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007142 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008249 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003665 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003444 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006847 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003444 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003941 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007377 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007142 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004153 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008249 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004234 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006212 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003474 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006847 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002988 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003665 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004511 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004511 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011367 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003381 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005182 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005931 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003974 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003591 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007609 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004521 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004681 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003557 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004918 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003145 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005011 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004657 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003252 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004999 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006668 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003892 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003354 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005123 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004232 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012119 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003870 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004827 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003421 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010419 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003702 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005182 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003381 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005182 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011367 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005931 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003974 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003591 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004521 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004681 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003557 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004918 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007609 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004999 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005011 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003145 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003702 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004232 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012119 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003354 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005123 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003421 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010419 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003870 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004827 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004657 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006668 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003252 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003892 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005182 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004661 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006751 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003609 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004928 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006879 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003604 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003599 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003844 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007456 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005270 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008220 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003248 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004619 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004801 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006069 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006364 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004716 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004537 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008393 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005981 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003786 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010002 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003248 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004619 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004537 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007377 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003609 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004153 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004928 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008393 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004661 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006751 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005981 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003844 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007456 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004801 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003474 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010002 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002988 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006364 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004716 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003786 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006879 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006069 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003604 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003599 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005270 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.9371 %
|
||
|
||
||T1||/||T2|| : 9.6648
|
||
|
||
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 | 7 | | 0.696123 |
|
||
| 7 2 | 1 1 | 4 | | -0.696123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021129 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040816 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021129 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4479 % / 98.3164 %
|
||
|
||
||T1||/||T2|| : 0.1119
|
||
|
||
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 | 11 | | -0.070038 |
|
||
| 8 1 | 1 3 | 3 | | 0.086171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687013 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.022233
|
||
|
||
|
||
Printed all double excitations greater than 0.198760
|
||
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= 0.493804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464727 12.645859
|
||
2 0.495096 13.472251
|
||
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= 0.495096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464725 12.645805
|
||
2 0.495093 13.472176
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.683849266458509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.4474 %
|
||
|
||
||T1||/||T2|| : 13.5387
|
||
|
||
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 | 7 | | 0.695695 |
|
||
| 7 2 | 1 1 | 4 | | 0.695695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1211 % / 0.9149 %
|
||
|
||
||T1||/||T2|| : 9.7737
|
||
|
||
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 | 7 | | 0.696177 |
|
||
| 7 2 | 1 1 | 4 | | -0.696177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020984 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039728 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020984 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020357
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464771 12.647052
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.714172034992202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.4474 %
|
||
|
||
||T1||/||T2|| : 13.5387
|
||
|
||
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 | 7 | | 0.695695 |
|
||
| 7 2 | 1 1 | 4 | | 0.695695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.002946
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total MP2 energy: -109.1602325849
|
||
Total CC2 energy: -109.1626427571
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9517130 | 25.89743 | 208876.857 | 95.85 |
|
||
| ^1Ag | 2 | 0.9889269 | 26.91007 | 217044.370 | 95.50 |
|
||
| ^1Ag | 3 | 1.0859543 | 29.55032 | 238339.420 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8703257 | 23.68277 | 191014.402 | 99.37 |
|
||
| ^3Ag | 2 | 0.9611399 | 26.15395 | 210945.831 | 98.72 |
|
||
| ^3Ag | 3 | 1.0098505 | 27.47943 | 221636.555 | 98.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 |
|
||
| ^1B3u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 |
|
||
| ^1B3u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 |
|
||
| ^3B3u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 |
|
||
| ^3B3u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 |
|
||
| ^1B2u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 |
|
||
| ^1B2u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 |
|
||
| ^3B2u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 |
|
||
| ^3B2u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0860668 | 29.55338 | 238364.107 | 97.56 |
|
||
| ^1B1g | 2 | 1.0890552 | 29.63470 | 239019.984 | 97.77 |
|
||
| ^1B1g | 3 | 1.7555666 | 47.77140 | 385302.322 | 34.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0623076 | 28.90686 | 233149.572 | 99.39 |
|
||
| ^3B1g | 2 | 1.0895739 | 29.64881 | 239133.822 | 99.31 |
|
||
| ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5289143 | 14.39249 | 116083.269 | 98.23 |
|
||
| ^1B1u | 2 | 0.7319053 | 19.91616 | 160634.636 | 97.88 |
|
||
| ^1B1u | 3 | 0.8589741 | 23.37387 | 188523.025 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4280785 | 11.64861 | 93952.380 | 99.62 |
|
||
| ^3B1u | 2 | 0.4721983 | 12.84917 | 103635.554 | 99.60 |
|
||
| ^3B1u | 3 | 0.8084974 | 22.00033 | 177444.675 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 |
|
||
| ^1B2g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 |
|
||
| ^1B2g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 |
|
||
| ^3B2g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 |
|
||
| ^3B2g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 |
|
||
| ^1B3g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 |
|
||
| ^1B3g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 |
|
||
| ^3B3g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 |
|
||
| ^3B3g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5120484 | 13.93355 | 112381.628 | 98.59 |
|
||
| ^1Au | 2 | 0.5289142 | 14.39249 | 116083.253 | 98.23 |
|
||
| ^1Au | 3 | 1.3239172 | 36.02562 | 290566.245 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4722003 | 12.84922 | 103635.979 | 99.60 |
|
||
| ^3Au | 2 | 0.5093597 | 13.86038 | 111791.538 | 99.45 |
|
||
| ^3Au | 3 | 1.3053613 | 35.52069 | 286493.686 | 98.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2109297623
|
||
2 ^1Ag -108.1737158341
|
||
3 ^1Ag -108.0766884472
|
||
1 ^3Ag -108.2923170951
|
||
2 ^3Ag -108.2015028233
|
||
3 ^3Ag -108.1527922976
|
||
1 ^1B3u -108.5849468592
|
||
2 ^1B3u -108.1678030502
|
||
3 ^1B3u -108.0798548619
|
||
1 ^3B3u -108.6920469752
|
||
2 ^3B3u -108.1935499345
|
||
3 ^3B3u -108.1172624941
|
||
1 ^1B2u -108.5849468592
|
||
2 ^1B2u -108.1678030502
|
||
3 ^1B2u -108.0798548619
|
||
1 ^3B2u -108.6920469752
|
||
2 ^3B2u -108.1935499345
|
||
3 ^3B2u -108.1172624941
|
||
1 ^1B1g -108.0765759636
|
||
2 ^1B1g -108.0735875684
|
||
3 ^1B1g -107.4070761859
|
||
1 ^3B1g -108.1003351327
|
||
2 ^3B1g -108.0730688825
|
||
3 ^3B1g -107.3705397518
|
||
1 ^1B1u -108.6337284627
|
||
2 ^1B1u -108.4307374957
|
||
3 ^1B1u -108.3036686440
|
||
1 ^3B1u -108.7345642132
|
||
2 ^3B1u -108.6904444248
|
||
3 ^3B1u -108.3541453218
|
||
1 ^1B2g -108.7178851150
|
||
2 ^1B2g -108.1833669533
|
||
3 ^1B2g -108.0869723938
|
||
1 ^3B2g -108.7763316393
|
||
2 ^3B2g -108.2065958739
|
||
3 ^3B2g -108.1047474475
|
||
1 ^1B3g -108.7178851150
|
||
2 ^1B3g -108.1833669533
|
||
3 ^1B3g -108.0869723938
|
||
1 ^3B3g -108.7763316393
|
||
2 ^3B3g -108.2065958739
|
||
3 ^3B3g -108.1047474475
|
||
1 ^1Au -108.6505943798
|
||
2 ^1Au -108.6337285357
|
||
3 ^1Au -107.8387255181
|
||
1 ^3Au -108.6904424871
|
||
2 ^3Au -108.6532830260
|
||
3 ^3Au -107.8572814656
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total RSTAR energy: -109.1626427571
|
||
Total CCSD energy: -109.1702190040
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9364811 | 25.48295 | 205533.851 | 80.92 |
|
||
| ^1Ag | 2 | 0.9679105 | 26.33818 | 212431.801 | 54.11 |
|
||
| ^1Ag | 3 | 0.9935235 | 27.03515 | 218053.205 | 88.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8658928 | 23.56214 | 190041.494 | 98.97 |
|
||
| ^3Ag | 2 | 0.9593009 | 26.10391 | 210542.209 | 98.57 |
|
||
| ^3Ag | 3 | 1.0123101 | 27.54636 | 222176.381 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 |
|
||
| ^1B3u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 |
|
||
| ^1B3u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 |
|
||
| ^3B3u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 |
|
||
| ^3B3u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 |
|
||
| ^1B2u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 |
|
||
| ^1B2u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 |
|
||
| ^3B2u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 |
|
||
| ^3B2u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9392009 | 25.55696 | 206130.764 | 0.37 |
|
||
| ^1B1g | 2 | 1.0610857 | 28.87361 | 232881.396 | 89.07 |
|
||
| ^1B1g | 3 | 1.0681576 | 29.06605 | 234433.487 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9096919 | 24.75398 | 199654.292 | 0.00 |
|
||
| ^3B1g | 2 | 1.0201794 | 27.76049 | 223903.505 | 28.95 |
|
||
| ^3B1g | 3 | 1.0484001 | 28.52842 | 230097.215 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5207816 | 14.17119 | 114298.350 | 96.89 |
|
||
| ^1B1u | 2 | 0.7318170 | 19.91375 | 160615.276 | 96.91 |
|
||
| ^1B1u | 3 | 0.8598894 | 23.39878 | 188723.909 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4186957 | 11.39329 | 91893.085 | 99.51 |
|
||
| ^3B1u | 2 | 0.4664995 | 12.69410 | 102384.812 | 99.49 |
|
||
| ^3B1u | 3 | 0.8052180 | 21.91110 | 176724.925 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 |
|
||
| ^1B2g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 |
|
||
| ^1B2g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 |
|
||
| ^3B2g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 |
|
||
| ^3B2g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 |
|
||
| ^1B3g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 |
|
||
| ^1B3g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 |
|
||
| ^3B3g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 |
|
||
| ^3B3g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5082194 | 13.82935 | 111541.255 | 98.06 |
|
||
| ^1Au | 2 | 0.5207815 | 14.17119 | 114298.332 | 96.89 |
|
||
| ^1Au | 3 | 1.1438741 | 31.12640 | 251051.347 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4664996 | 12.69410 | 102384.816 | 99.49 |
|
||
| ^3Au | 2 | 0.4996230 | 13.59543 | 109654.563 | 99.10 |
|
||
| ^3Au | 3 | 0.9646116 | 26.24842 | 211707.783 | 1.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2337378662
|
||
2 ^1Ag -108.2023084931
|
||
3 ^1Ag -108.1766954901
|
||
1 ^3Ag -108.3043262390
|
||
2 ^3Ag -108.2109181059
|
||
3 ^3Ag -108.1579089194
|
||
1 ^1B3u -108.6056702280
|
||
2 ^1B3u -108.1850382295
|
||
3 ^1B3u -108.1300448842
|
||
1 ^3B3u -108.7043794208
|
||
2 ^3B3u -108.2241910919
|
||
3 ^3B3u -108.1981842002
|
||
1 ^1B2u -108.6056702280
|
||
2 ^1B2u -108.1850382295
|
||
3 ^1B2u -108.1300448842
|
||
1 ^3B2u -108.7043794208
|
||
2 ^3B2u -108.2241910919
|
||
3 ^3B2u -108.1981842002
|
||
1 ^1B1g -108.2310181267
|
||
2 ^1B1g -108.1091332776
|
||
3 ^1B1g -108.1020614315
|
||
1 ^3B1g -108.2605271052
|
||
2 ^3B1g -108.1500395627
|
||
3 ^3B1g -108.1218189422
|
||
1 ^1B1u -108.6494373960
|
||
2 ^1B1u -108.4384019553
|
||
3 ^1B1u -108.3103295966
|
||
1 ^3B1u -108.7515232962
|
||
2 ^3B1u -108.7037194706
|
||
3 ^3B1u -108.3650009899
|
||
1 ^1B2g -108.7283605945
|
||
2 ^1B2g -108.2039091050
|
||
3 ^1B2g -108.1095132939
|
||
1 ^3B2g -108.7861810706
|
||
2 ^3B2g -108.2254079123
|
||
3 ^3B2g -108.1418882491
|
||
1 ^1B3g -108.7283605945
|
||
2 ^1B3g -108.2039091050
|
||
3 ^1B3g -108.1095132939
|
||
1 ^3B3g -108.7861810706
|
||
2 ^3B3g -108.2254079123
|
||
3 ^3B3g -108.1418882491
|
||
1 ^1Au -108.6619996465
|
||
2 ^1Au -108.6494374796
|
||
3 ^1Au -108.0263448901
|
||
1 ^3Au -108.7037194532
|
||
2 ^3Au -108.6705960478
|
||
3 ^3Au -108.2056073585
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total RSTAR energy: -109.1702190040
|
||
Total CC3 energy: -109.1789426492
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8557527 | 23.28621 | 187816.000 | 0.53 |
|
||
| ^1Ag | 2 | 0.8817894 | 23.99471 | 193530.406 | 9.62 |
|
||
| ^1Ag | 3 | 0.9343477 | 25.42489 | 205065.619 | 51.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8642595 | 23.51770 | 189683.023 | 98.76 |
|
||
| ^3Ag | 2 | 0.9592077 | 26.10137 | 210521.762 | 98.28 |
|
||
| ^3Ag | 3 | 1.0095615 | 27.47157 | 221573.132 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 |
|
||
| ^1B3u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 |
|
||
| ^1B3u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 |
|
||
| ^3B3u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 |
|
||
| ^3B3u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 |
|
||
| ^1B2u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 |
|
||
| ^1B2u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 |
|
||
| ^3B2u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 |
|
||
| ^3B2u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8557517 | 23.28619 | 187815.787 | 0.28 |
|
||
| ^1B1g | 2 | 1.0503160 | 28.58055 | 230517.708 | 72.80 |
|
||
| ^1B1g | 3 | 1.0595178 | 28.83095 | 232537.285 | 84.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8244245 | 22.43373 | 180940.254 | 0.00 |
|
||
| ^3B1g | 2 | 0.9490210 | 25.82418 | 208286.036 | 2.69 |
|
||
| ^3B1g | 3 | 0.9956696 | 27.09355 | 218524.207 | 8.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5163093 | 14.04949 | 113316.799 | 96.49 |
|
||
| ^1B1u | 2 | 0.7152142 | 19.46197 | 156971.375 | 96.43 |
|
||
| ^1B1u | 3 | 0.8578008 | 23.34195 | 188265.503 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4181870 | 11.37945 | 91781.445 | 99.48 |
|
||
| ^3B1u | 2 | 0.4647777 | 12.64725 | 102006.922 | 99.46 |
|
||
| ^3B1u | 3 | 0.8019219 | 21.82140 | 176001.512 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 |
|
||
| ^1B2g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 |
|
||
| ^1B2g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 |
|
||
| ^3B2g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 |
|
||
| ^3B2g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 |
|
||
| ^1B3g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 |
|
||
| ^1B3g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 |
|
||
| ^3B3g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 |
|
||
| ^3B3g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5051251 | 13.74515 | 110862.145 | 98.00 |
|
||
| ^1Au | 2 | 0.5163093 | 14.04949 | 113316.798 | 96.49 |
|
||
| ^1Au | 3 | 1.0482466 | 28.52424 | 230063.542 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4647706 | 12.64705 | 102005.358 | 99.46 |
|
||
| ^3Au | 2 | 0.4950934 | 13.47218 | 108660.437 | 98.96 |
|
||
| ^3Au | 3 | 0.8872203 | 24.14249 | 194722.341 | 1.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3231899811
|
||
2 ^1Ag -108.2971532296
|
||
3 ^1Ag -108.2445949325
|
||
1 ^3Ag -108.3146831963
|
||
2 ^3Ag -108.2197349169
|
||
3 ^3Ag -108.1693811667
|
||
1 ^1B3u -108.6174043098
|
||
2 ^1B3u -108.2392900063
|
||
3 ^1B3u -108.1904398532
|
||
1 ^3B3u -108.7131928213
|
||
2 ^3B3u -108.3118905082
|
||
3 ^3B3u -108.2439576785
|
||
1 ^1B2u -108.6174043098
|
||
2 ^1B2u -108.2392900063
|
||
3 ^1B2u -108.1904398532
|
||
1 ^3B2u -108.7131928213
|
||
2 ^3B2u -108.3118905082
|
||
3 ^3B2u -108.2439576785
|
||
1 ^1B1g -108.3231909506
|
||
2 ^1B1g -108.1286266798
|
||
3 ^1B1g -108.1194248099
|
||
1 ^3B1g -108.3545181823
|
||
2 ^3B1g -108.2299216339
|
||
3 ^3B1g -108.1832730932
|
||
1 ^1B1u -108.6626333204
|
||
2 ^1B1u -108.4637284352
|
||
3 ^1B1u -108.3211418920
|
||
1 ^3B1u -108.7607556110
|
||
2 ^3B1u -108.7141649081
|
||
3 ^3B1u -108.3770207475
|
||
1 ^1B2g -108.7378815726
|
||
2 ^1B2g -108.2201765786
|
||
3 ^1B2g -108.1646957340
|
||
1 ^3B2g -108.7956714252
|
||
2 ^3B2g -108.2421998351
|
||
3 ^3B2g -108.2234635240
|
||
1 ^1B3g -108.7378815726
|
||
2 ^1B3g -108.2201765786
|
||
3 ^1B3g -108.1646957340
|
||
1 ^3B3g -108.7956714252
|
||
2 ^3B3g -108.2421998351
|
||
3 ^3B3g -108.2234635240
|
||
1 ^1Au -108.6738175434
|
||
2 ^1Au -108.6626333221
|
||
3 ^1Au -108.1306960129
|
||
1 ^3Au -108.7141720350
|
||
2 ^3Au -108.6838492665
|
||
3 ^3Au -108.2917223723
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1857.030 410.332
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:45 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 30 minutes 57 seconds
|
||
Total wall time used in DALTON: 6 minutes 50 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:45 2019
|
||
Host name : nazare089.cluster
|