18506 lines
882 KiB
Plaintext
18506 lines
882 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 08:25:51 2019
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Host name : nazare079.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 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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 0.70000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
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||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
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||
|
||
N _1 14.003074
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||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
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||
|
||
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]
|
||
----------------------------------------------------------------------
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||
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 0.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
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: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.842835 0.000000 1.000000 0.000000
|
||
IC 3.842835 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131512.03 MHz ( 4.386769 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.000000000000 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: 0.06 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
|
||
-15.872666 -1.439216 -0.347950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.739831 -0.777219 -0.100718
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.287083
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.287083
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
||
Host name : nazare079.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 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.973733
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.940485
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950665
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950823
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950894
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950897
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950898
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.008289533457 5.45D-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 -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573
|
||
1.68491468 2.92664094 3.83494146
|
||
|
||
2 B3u -0.83300527 0.72725871 2.38496280
|
||
|
||
3 B2u -0.83300527 0.72725871 2.38496280
|
||
|
||
4 B1g 1.68491468
|
||
|
||
5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598
|
||
2.60190994 4.72602132 6.26781790
|
||
|
||
6 B2g 0.39737260 1.20160069 3.58181334
|
||
|
||
7 B3g 0.39737260 1.20160069 3.58181334
|
||
|
||
8 Au 2.60190994
|
||
|
||
E(LUMO) : 0.39737260 au (symmetry 6)
|
||
- E(HOMO) : -0.64021143 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 1.03758403 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.008289533457
|
||
@ Nuclear repulsion: 35.000000000000
|
||
@ Electronic energy: -143.008289533457
|
||
|
||
@ Final gradient norm: 0.000000544729
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:51 2019
|
||
Host name : nazare079.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 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888
|
||
2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318
|
||
3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124
|
||
4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167
|
||
5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326
|
||
6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184
|
||
7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184
|
||
8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683
|
||
|
||
Orbital 8
|
||
1 N :s 0.8481
|
||
2 N :s 3.9486
|
||
3 N :s -1.6146
|
||
4 N :pz 0.3570
|
||
5 N :pz 0.1235
|
||
6 N :dxx -0.3781
|
||
7 N :dyy -0.3781
|
||
8 N :dzz -1.0369
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6913 0.7468 0.6232
|
||
2 N :px -0.1680 -0.9580 -0.4184
|
||
3 N :dxz -0.0532 -0.0761 0.6878
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6913 0.7468 0.6232
|
||
2 N :py -0.1680 -0.9580 -0.4184
|
||
3 N :dyz -0.0532 -0.0761 0.6878
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.5874
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297
|
||
2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234
|
||
3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279
|
||
4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315
|
||
5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207
|
||
6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017
|
||
7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017
|
||
8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274
|
||
|
||
Orbital 8
|
||
1 N :s 1.8924
|
||
2 N :s 6.3332
|
||
3 N :s -4.4079
|
||
4 N :pz -3.4457
|
||
5 N :pz 1.6240
|
||
6 N :dxx -0.2112
|
||
7 N :dyy -0.2112
|
||
8 N :dzz 0.6382
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5042 -1.0175 -1.8200
|
||
2 N :px 1.0155 1.9175 0.1080
|
||
3 N :dxz -0.0055 -0.3012 1.5287
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5042 -1.0175 -1.8200
|
||
2 N :py 1.0155 1.9175 0.1080
|
||
3 N :dyz -0.0055 -0.3012 1.5287
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.9526
|
||
|
||
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 08:25:51 2019
|
||
Host name : nazare079.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 : -108.2440862019741132
|
||
Iter. 1: Coupled cluster CC2 energy : -108.2440806794161148
|
||
Iter. 2: Coupled cluster CC2 energy : -108.2448767743787528
|
||
Iter. 3: Coupled cluster CC2 energy : -108.2449123475490893
|
||
Iter. 4: Coupled cluster CC2 energy : -108.2449075184546103
|
||
Iter. 5: Coupled cluster CC2 energy : -108.2449075278969133
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.244907527897
|
||
Final 2-norm of the CC vector function: 3.26084381D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total MP2 energy: -108.2440862020
|
||
|
||
Total CC2 energy: -108.2449075279
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9095115871 24.7490692401
|
||
2 0.9773971477 26.5963293122
|
||
3 1.1036254233 30.0311754161
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.335395940792253
|
||
@@ 1 2 -107.267510380182287
|
||
@@ 1 3 -107.141282104641249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3110 %
|
||
|
||
Double Excitation Contribution : 2.6890 %
|
||
|
||
||T1||/||T2|| : 6.0156
|
||
|
||
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 | | 0.261371 |
|
||
| 5 5 | 1 2 | 26 | | 0.923592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.040812 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.035667 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.044383 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.055758 |
|
||
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035571 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.055758 |
|
||
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035571 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.039306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.032797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3501 %
|
||
|
||
Double Excitation Contribution : 3.6499 %
|
||
|
||
||T1||/||T2|| : 5.1379
|
||
|
||
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 | | 0.921144 |
|
||
| 5 5 | 1 2 | 26 | | -0.287184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043247 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.048642 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.048642 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070714 |
|
||
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.040403 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070714 |
|
||
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.040403 |
|
||
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.043111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196316
|
||
|
||
Printed all double excitations greater than 0.038210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7202 %
|
||
|
||
Double Excitation Contribution : 3.2798 %
|
||
|
||
||T1||/||T2|| : 5.4305
|
||
|
||
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 | | 0.946076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039882 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039882 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062077 |
|
||
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039544 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062077 |
|
||
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039544 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.042134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.196693
|
||
|
||
Printed all double excitations greater than 0.036220
|
||
|
||
--------------------------
|
||
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. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8103688949 22.0512593496
|
||
2 0.9597105423 26.1150522967
|
||
3 1.0143767830 27.6025963763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.434538633046287
|
||
@@ 1 2 -107.285196985603818
|
||
@@ 1 3 -107.230530744880127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.3105 %
|
||
|
||
||T1||/||T2|| : 15.1453
|
||
|
||
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 | | 0.481003 |
|
||
| 1 1 | 2 3 | 12 | | -0.212796 |
|
||
| 5 5 | 1 2 | 26 | | 0.840502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017109 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017109 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.013881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199565
|
||
|
||
|
||
Printed all double excitations greater than 0.013177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3965 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 8.8071
|
||
|
||
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 | | 0.866472 |
|
||
| 1 1 | 2 3 | 12 | | 0.213332 |
|
||
| 5 5 | 1 2 | 26 | | -0.419817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.024404 |
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.025201 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.025201 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026348 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026348 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034095 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3922 % / 0.7146 %
|
||
|
||
||T1||/||T2|| : 9.4527
|
||
|
||
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 | | 0.837169 |
|
||
| 2 2 | 1 1 | 16 | | -0.301377 |
|
||
| 3 3 | 1 1 | 18 | | -0.301377 |
|
||
| 5 5 | 1 2 | 26 | | 0.295994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.021485 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.021485 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021198 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021198 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.028356 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.028356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6567009763 17.8697425780
|
||
2 0.9341616268 25.4198309399
|
||
3 1.1748625828 31.9696371349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.588206551565492
|
||
@@ 2 2 -107.310745901140109
|
||
@@ 2 3 -107.070044945080781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9588 %
|
||
|
||
Double Excitation Contribution : 3.0412 %
|
||
|
||
||T1||/||T2|| : 5.6464
|
||
|
||
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 | | 0.975659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.084694 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040973 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065417 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039535 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2978 %
|
||
|
||
Double Excitation Contribution : 2.7022 %
|
||
|
||
||T1||/||T2|| : 6.0005
|
||
|
||
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 | | 0.980975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.052964 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.058781 |
|
||
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.036729 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.059625 |
|
||
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6198 %
|
||
|
||
Double Excitation Contribution : 2.3802 %
|
||
|
||
||T1||/||T2|| : 6.4042
|
||
|
||
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 | | 0.982744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.057540 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046119 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054541 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.049650 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.032697 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.030954 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.031721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5497103901 14.9583806288
|
||
2 0.9055128789 24.6402588537
|
||
3 1.1520774451 31.3496219995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.695197137812258
|
||
@@ 2 2 -107.339394649037885
|
||
@@ 2 3 -107.092830082750382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.5015 %
|
||
|
||
||T1||/||T2|| : 12.1357
|
||
|
||
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 | | 0.982530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020426 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017695 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020581 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029673 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018615 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.5648 %
|
||
|
||
||T1||/||T2|| : 11.2304
|
||
|
||
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 | | 0.987057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.021449 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.019203 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.028917 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.029094 |
|
||
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.017888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.4851 %
|
||
|
||
||T1||/||T2|| : 12.5432
|
||
|
||
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 | | 0.983094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.023446 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018275 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022826 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019020 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.024338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.015894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6567009763 17.8697425780
|
||
2 0.9341616268 25.4198309399
|
||
3 1.1748625828 31.9696371349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.588206551565492
|
||
@@ 3 2 -107.310745901140109
|
||
@@ 3 3 -107.070044945080781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9588 %
|
||
|
||
Double Excitation Contribution : 3.0412 %
|
||
|
||
||T1||/||T2|| : 5.6464
|
||
|
||
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 | | 0.975659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065417 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039535 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.084694 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040973 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2978 %
|
||
|
||
Double Excitation Contribution : 2.7022 %
|
||
|
||
||T1||/||T2|| : 6.0005
|
||
|
||
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 | | 0.980975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.052964 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.059625 |
|
||
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036898 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.058781 |
|
||
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.036729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197279
|
||
|
||
Printed all double excitations greater than 0.032877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6198 %
|
||
|
||
Double Excitation Contribution : 2.3802 %
|
||
|
||
||T1||/||T2|| : 6.4042
|
||
|
||
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 | | 0.982744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.057540 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054541 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.049650 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046119 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.030954 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.032697 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.031721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5497103901 14.9583806288
|
||
2 0.9055128789 24.6402588537
|
||
3 1.1520774451 31.3496219995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.695197137812258
|
||
@@ 3 2 -107.339394649037885
|
||
@@ 3 3 -107.092830082750382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.5015 %
|
||
|
||
||T1||/||T2|| : 12.1357
|
||
|
||
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 | | 0.982530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029673 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018615 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020426 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017695 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020663 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.5648 %
|
||
|
||
||T1||/||T2|| : 11.2304
|
||
|
||
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 | | 0.987057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.021449 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.019203 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.029094 |
|
||
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.017888 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.028917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1465 % / 0.4851 %
|
||
|
||
||T1||/||T2|| : 12.5432
|
||
|
||
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 | | 0.983094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.023446 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019020 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.024338 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022826 |
|
||
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.015894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no.295
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1252968012 30.6208836069
|
||
2 1.1295707890 30.7371847322
|
||
3 1.7874031498 48.6377138463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.119610726727387
|
||
@@ 4 2 -107.115336738884608
|
||
@@ 4 3 -106.457504378132256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1180 %
|
||
|
||
Double Excitation Contribution : 1.8820 %
|
||
|
||
||T1||/||T2|| : 7.2204
|
||
|
||
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 | | 0.700413 |
|
||
| 3 2 | 1 1 | 4 | | 0.700413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.032601 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029533 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.029533 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
Printed all double excitations greater than 0.027438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2211 %
|
||
|
||
Double Excitation Contribution : 1.7789 %
|
||
|
||
||T1||/||T2|| : 7.4307
|
||
|
||
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 | | 0.700789 |
|
||
| 3 2 | 1 1 | 4 | | -0.700789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.027930 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.027930 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.027930 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.027930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
Printed all double excitations greater than 0.026675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.6377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6380 %
|
||
|
||
Double Excitation Contribution : 4.3620 %
|
||
|
||
||T1||/||T2|| : 4.6825
|
||
|
||
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 | | 0.975760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.140410 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.055831 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.055831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
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 1.1020678643 29.9887920799
|
||
2 1.1308107348 30.7709253733
|
||
3 1.7717411248 48.2115284689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.142839663634362
|
||
@@ 4 2 -107.114096793099620
|
||
@@ 4 3 -106.473166403047003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 0.3904 %
|
||
|
||
||T1||/||T2|| : 14.0575
|
||
|
||
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 | | 0.705260 |
|
||
| 3 2 | 1 1 | 4 | | 0.705260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004103 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003300 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003961 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004103 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003300 |
|
||
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003557 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003119 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003557 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003961 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003119 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004206 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007419 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005430 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009315 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005025 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003639 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005799 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008949 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004711 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009542 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003524 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005430 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009315 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003639 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004206 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005025 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007419 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004339 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006277 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004339 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008659 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006277 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.005034 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.007944 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.010218 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005799 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008949 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009542 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004711 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003524 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005034 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007944 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010218 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003348 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003986 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004132 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005234 |
|
||
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003887 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013031 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003201 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011502 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.006909 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.010322 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004442 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005757 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008125 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.009195 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003470 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003683 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003041 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007982 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005581 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004132 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005234 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003887 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008125 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009195 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003041 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007982 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005581 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003348 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003986 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.011502 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013031 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003201 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.006909 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.010322 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004442 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005757 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003470 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003683 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003530 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003150 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008515 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003487 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003530 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003326 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002843 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002910 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003150 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008515 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003487 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002843 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002910 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003326 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003875 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003875 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.002929 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.007574 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005183 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003908 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.002899 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007088 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009558 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006394 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.002971 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003155 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003811 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.002899 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.003811 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | 0.002929 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007088 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009558 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006394 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.007574 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005183 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003908 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | -0.002971 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.002838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.4460 %
|
||
|
||
||T1||/||T2|| : 13.3115
|
||
|
||
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 | | -0.705119 |
|
||
| 3 2 | 1 1 | 4 | | 0.705119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015609 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.2115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.5226 %
|
||
|
||
||T1||/||T2|| : 11.8079
|
||
|
||
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 | | 0.992641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.019157 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.019157 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.027386 |
|
||
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017324 |
|
||
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019896 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.027386 |
|
||
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016877
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7847764819 21.3548543678
|
||
2 0.8679662484 23.6185630655
|
||
3 0.9296225171 25.2963154835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.460131046002729
|
||
@@ 5 2 -107.376941279534918
|
||
@@ 5 3 -107.315285010781224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1398 %
|
||
|
||
Double Excitation Contribution : 1.8602 %
|
||
|
||
||T1||/||T2|| : 7.2634
|
||
|
||
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 | | 0.692846 |
|
||
| 7 3 | 1 1 | 22 | | -0.692846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.028101 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.028101 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036079 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
Printed all double excitations greater than 0.027278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1829 %
|
||
|
||
Double Excitation Contribution : 2.8171 %
|
||
|
||
||T1||/||T2|| : 5.8735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.217775 |
|
||
| 5 1 | 1 3 | 13 | | 0.874875 |
|
||
| 6 2 | 1 1 | 19 | | -0.266324 |
|
||
| 7 3 | 1 1 | 22 | | -0.266324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.049667 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.034654 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061177 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040458 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.035784 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038413 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040458 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.035784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
Printed all double excitations greater than 0.033568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4325 %
|
||
|
||
Double Excitation Contribution : 2.5675 %
|
||
|
||
||T1||/||T2|| : 6.1602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.320282 |
|
||
| 1 5 | 2 2 | 31 | | 0.322332 |
|
||
| 5 1 | 1 3 | 13 | | 0.302744 |
|
||
| 6 2 | 1 1 | 19 | | 0.577380 |
|
||
| 7 3 | 1 1 | 22 | | 0.577380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.033273 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.034258 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.036366 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.033273 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.034258 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.036366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
Printed all double excitations greater than 0.032047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6974852074 18.9795379591
|
||
2 0.7395042119 20.1229332362
|
||
3 0.8087767523 22.0079349462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.547422320503557
|
||
@@ 5 2 -107.505403315950289
|
||
@@ 5 3 -107.436130775625017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.2801 %
|
||
|
||
||T1||/||T2|| : 15.6309
|
||
|
||
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 | | 0.680212 |
|
||
| 7 3 | 1 1 | 22 | | 0.680212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003751 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003751 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002693 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.002693 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | 0.002602 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004556 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003340 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006111 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008844 |
|
||
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003043 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002995 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003373 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012316 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010165 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004762 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003546 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003878 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007243 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003815 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003458 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004596 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003873 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005955 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003106 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003661 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.003028 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003429 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | 0.002602 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004556 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003340 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006111 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008844 |
|
||
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003043 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003458 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004596 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003873 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005955 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006923 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.003028 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.002919 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002995 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003373 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007899 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010165 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004383 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003429 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003106 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003661 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007238 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012316 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004762 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003546 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003878 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007243 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003815 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002791 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.002791 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002820 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004418 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.002820 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004418 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009280 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009280 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005249 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003977 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002905 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003161 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002946 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004589 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003847 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003597 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003730 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005375 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005375 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.002689 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003189 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002908 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003507 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003899 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004731 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007670 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.003805 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004093 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007300 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002566 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007300 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.002566 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007152 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003755 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009280 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009280 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005249 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003977 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002905 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003161 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002946 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005375 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004589 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003847 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003597 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003730 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005375 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.002689 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003189 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003507 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007670 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.003805 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004093 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003899 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004731 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007300 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.002566 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002908 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007152 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007300 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.002566 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003755 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004556 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004556 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007899 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006923 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004383 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007238 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.002919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199592
|
||
|
||
|
||
Printed all double excitations greater than 0.002554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1159 % / 0.3224 %
|
||
|
||
||T1||/||T2|| : 15.0720
|
||
|
||
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 | | 0.691519 |
|
||
| 7 3 | 1 1 | 22 | | -0.691519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002802 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.002802 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004728 |
|
||
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.002930 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004823 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003369 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006831 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009576 |
|
||
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003172 |
|
||
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003056 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003023 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003572 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012783 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010054 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.008817 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.007751 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003080 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004301 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005832 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004469 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003964 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004472 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004142 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005869 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003615 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003756 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008172 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005002 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003335 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004728 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.002930 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004823 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003369 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006831 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009576 |
|
||
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003172 |
|
||
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.003056 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003964 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004472 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004142 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.005869 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003861 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008172 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003023 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003572 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009394 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010054 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003864 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005002 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003615 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003756 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003405 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.008817 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012783 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.007751 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003080 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004301 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005832 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004469 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004320 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004320 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009424 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006506 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005459 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004097 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003080 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003376 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002994 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004727 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003955 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003803 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003758 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005420 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003199 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002877 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003451 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003205 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004454 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004046 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005048 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007239 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005429 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003678 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002918 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003744 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003326 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007034 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003443 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003497 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003671 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006506 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009424 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005459 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004097 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003080 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003376 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002994 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004727 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003955 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003803 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003758 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005420 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003205 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003199 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003451 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004454 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003497 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007239 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.005429 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003744 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004046 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005048 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003678 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002918 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002877 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003326 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007034 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003443 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003671 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004457 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.005127 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002651 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003034 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003118 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004283 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004457 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.005127 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002651 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003034 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009394 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003861 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003864 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003405 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003118 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199561
|
||
|
||
|
||
Printed all double excitations greater than 0.002648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4623 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.3887 %
|
||
|
||
||T1||/||T2|| : 13.6001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.435814 |
|
||
| 5 1 | 1 3 | 13 | | 0.858705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015110 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020047 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020047 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016635 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199462
|
||
|
||
|
||
Printed all double excitations greater than 0.014666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6034650436 16.4211191580
|
||
2 0.9387602430 25.5449656541
|
||
3 1.1086723101 30.1685081919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.641442484322894
|
||
@@ 6 2 -107.306147284867265
|
||
@@ 6 3 -107.136235217840351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1093 %
|
||
|
||
Double Excitation Contribution : 2.8907 %
|
||
|
||
||T1||/||T2|| : 5.7960
|
||
|
||
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 | | 0.974411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.034320 |
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.039725 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080710 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061339 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037920 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197088
|
||
|
||
Printed all double excitations greater than 0.034004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3250 %
|
||
|
||
Double Excitation Contribution : 2.6750 %
|
||
|
||
||T1||/||T2|| : 6.0318
|
||
|
||
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 | | 0.983356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036564 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.060312 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060631 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037129 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.037376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197307
|
||
|
||
Printed all double excitations greater than 0.032711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0173 %
|
||
|
||
Double Excitation Contribution : 2.9827 %
|
||
|
||
||T1||/||T2|| : 5.7032
|
||
|
||
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 | | 0.981806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059815 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056185 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050529 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.068733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5385287225 14.6541119761
|
||
2 0.9236616159 25.1341111113
|
||
3 1.0936368383 29.7593721925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.706378805393214
|
||
@@ 6 2 -107.321245911957789
|
||
@@ 6 3 -107.151270689620816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 11.9056
|
||
|
||
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 | | 0.981138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017531 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.019457 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.029369 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018428 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.019463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2031 % / 0.5467 %
|
||
|
||
||T1||/||T2|| : 11.5051
|
||
|
||
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 | | 0.986897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017820 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.021946 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.029159 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.020270 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.029407 |
|
||
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018044 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 0.6613 %
|
||
|
||
||T1||/||T2|| : 10.4422
|
||
|
||
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 | | 0.986368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | 0.020225 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.029710 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029428 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025060 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.024796 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6034650436 16.4211191580
|
||
2 0.9387602430 25.5449656541
|
||
3 1.1086723101 30.1685081919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.641442484322880
|
||
@@ 7 2 -107.306147284867265
|
||
@@ 7 3 -107.136235217840337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1093 %
|
||
|
||
Double Excitation Contribution : 2.8907 %
|
||
|
||
||T1||/||T2|| : 5.7960
|
||
|
||
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 | | 0.974411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.034320 |
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.037920 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080710 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061339 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039725 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197088
|
||
|
||
Printed all double excitations greater than 0.034004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3250 %
|
||
|
||
Double Excitation Contribution : 2.6750 %
|
||
|
||
||T1||/||T2|| : 6.0318
|
||
|
||
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 | | 0.983356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037129 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.060312 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060631 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036564 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.037376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197307
|
||
|
||
Printed all double excitations greater than 0.032711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0173 %
|
||
|
||
Double Excitation Contribution : 2.9827 %
|
||
|
||
||T1||/||T2|| : 5.7032
|
||
|
||
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 | | 0.981806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059815 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050529 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056185 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.068733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5385287225 14.6541119761
|
||
2 0.9236616159 25.1341111113
|
||
3 1.0936368383 29.7593721925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.706378805393214
|
||
@@ 7 2 -107.321245911957789
|
||
@@ 7 3 -107.151270689620816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 11.9056
|
||
|
||
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 | | 0.981138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018428 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.019457 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.019463 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.029369 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017531 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2031 % / 0.5467 %
|
||
|
||
||T1||/||T2|| : 11.5051
|
||
|
||
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 | | 0.986897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018044 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.021946 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.029159 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.020270 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.029407 |
|
||
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017820 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 0.6613 %
|
||
|
||
||T1||/||T2|| : 10.4422
|
||
|
||
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 | | 0.986368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | 0.020225 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.029710 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023995 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025060 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029428 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.024796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
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 0.7757810506 21.1100762308
|
||
2 0.7847766255 21.3548582762
|
||
3 1.5255347967 41.5119134779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.469126477293941
|
||
@@ 8 2 -107.460130902371716
|
||
@@ 8 3 -106.719372731226329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4773 %
|
||
|
||
Double Excitation Contribution : 1.5227 %
|
||
|
||
||T1||/||T2|| : 8.0420
|
||
|
||
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 | | 0.691887 |
|
||
| 7 2 | 1 1 | 4 | | -0.691887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026399 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.198471
|
||
|
||
Printed all double excitations greater than 0.024680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1398 %
|
||
|
||
Double Excitation Contribution : 1.8602 %
|
||
|
||
||T1||/||T2|| : 7.2634
|
||
|
||
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 | | 0.692849 |
|
||
| 7 2 | 1 1 | 4 | | 0.692843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036082 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
Printed all double excitations greater than 0.027278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6214 %
|
||
|
||
Double Excitation Contribution : 3.3786 %
|
||
|
||
||T1||/||T2|| : 5.3477
|
||
|
||
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 | | 0.686262 |
|
||
| 7 2 | 2 1 | 5 | | -0.686147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.038643 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.039126 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.040442 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.038654 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.040453 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.039127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
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 0.7395049213 20.1229525390
|
||
2 0.7740950098 21.0641967263
|
||
3 1.4974192810 40.7468513778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.505402606585349
|
||
@@ 8 2 -107.470812518112240
|
||
@@ 8 3 -106.747488246930956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1159 % / 0.3224 %
|
||
|
||
||T1||/||T2|| : 15.0724
|
||
|
||
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 | | 0.691528 |
|
||
| 7 2 | 1 1 | 4 | | 0.691511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.002802 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.002803 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004824 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004619 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005762 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003978 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.002811 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004779 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003979 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004823 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009393 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003405 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005762 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004620 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003862 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.002811 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003864 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004778 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004320 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009425 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006507 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005458 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004097 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003080 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003376 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002995 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005420 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004728 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003954 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.003804 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003758 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003199 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002877 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003450 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004454 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003497 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003205 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004046 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005049 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003118 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007237 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005428 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003679 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002918 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003744 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007035 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003444 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003326 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003671 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006506 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009424 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005460 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004097 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003080 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002995 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004727 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003954 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.003804 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003758 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005420 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003205 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003199 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003326 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007238 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005431 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003745 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007035 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003679 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002917 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002877 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003450 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004454 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004046 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005049 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003497 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003118 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003443 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003671 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.002931 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004457 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005127 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003369 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010332 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003045 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004284 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003964 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004473 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006829 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009573 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003172 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003056 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004142 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005869 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002651 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003034 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003023 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003572 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007748 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004967 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005833 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004469 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004729 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.012502 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004208 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003081 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004302 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006824 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002651 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003034 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003023 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003572 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004729 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.002931 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009392 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010331 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003405 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003046 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.012502 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004457 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005128 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003368 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004209 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006830 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009573 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003172 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003056 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007748 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003863 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006823 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003864 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005832 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004470 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003081 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004302 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004284 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004967 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003964 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004473 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004142 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199561
|
||
|
||
|
||
Printed all double excitations greater than 0.002648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 0.4425 %
|
||
|
||
||T1||/||T2|| : 13.0269
|
||
|
||
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 | | -0.694962 |
|
||
| 7 2 | 1 1 | 4 | | 0.694965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017823 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.015308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1956 % / 0.7782 %
|
||
|
||
||T1||/||T2|| : 10.0838
|
||
|
||
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 | | 0.689481 |
|
||
| 7 2 | 2 1 | 5 | | 0.689472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.012230 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | 0.004165 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015740 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.004949 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 6 | (+) 173 | -0.005007 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.008718 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.010273 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015740 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | 0.004689 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | 0.004949 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.012231 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004164 |
|
||
| 1 2 5 3 | 1 1 2 1 | 30 6 | (+) 200 | -0.005007 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.014145 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.010273 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.008718 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005663 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005663 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | (-) 388 | -0.006999 |
|
||
| 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.006023 |
|
||
| 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.009081 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | -0.006023 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004054 |
|
||
| 5 3 2 1 | 6 2 1 2 | 15 4 | (-) 381 | -0.004668 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.008794 |
|
||
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | -0.007624 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.008667 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.009894 |
|
||
| 6 1 1 3 | 1 2 3 1 | 7 9 | (+) 473 | -0.004809 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005585 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | 0.004229 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004211 |
|
||
| 5 1 2 3 | 6 4 1 1 | 15 11 | (-) 521 | -0.004477 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.007032 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007652 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009613 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.005742 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005460 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | 0.004007 |
|
||
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.006909 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | (-) 747 | 0.006999 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.008794 |
|
||
| 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | -0.009082 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004054 |
|
||
| 5 2 3 1 | 5 2 1 2 | 15 4 | (-) 741 | -0.004668 |
|
||
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | -0.007624 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.008667 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.009894 |
|
||
| 7 1 1 2 | 2 4 2 1 | 5 10 | (+) 851 | -0.004809 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (+) 855 | -0.004585 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004210 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005585 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.005195 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007649 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009618 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.007031 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | 0.004007 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.005741 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005460 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | -0.004229 |
|
||
| 5 4 3 3 | 3 1 1 1 | 13 12 | (-) 899 | -0.004477 |
|
||
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.006909 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004733 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.019649 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.005277 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.007116 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.011159 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.016441 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.006741 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.014322 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019487 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.009867 |
|
||
| 6 1 3 1 | 3 3 1 3 | 9 13 | (-) 1167 | 0.004192 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006020 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004818 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.017145 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.009212 |
|
||
| 4 1 5 1 | 1 2 2 3 | 11 12 | (+) 1158 | 0.004123 |
|
||
| 4 1 5 1 | 1 2 2 3 | 11 12 | (-) 1158 | 0.004860 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006748 |
|
||
| 6 2 3 2 | 2 1 1 1 | 8 16 | (-) 1199 | 0.003977 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004817 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004733 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.019652 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | -0.004689 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.017149 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.011160 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016443 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.006742 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.014324 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019484 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.014144 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006747 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006018 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.009211 |
|
||
| 7 5 2 5 | 2 2 1 1 | 5 21 | (+) 1251 | -0.004123 |
|
||
| 7 5 2 5 | 2 2 1 1 | 5 21 | (-) 1251 | -0.004860 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.009866 |
|
||
| 7 5 2 5 | 2 3 1 1 | 5 22 | (-) 1262 | 0.004192 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.005276 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.007115 |
|
||
| 4 5 5 5 | 1 5 2 1 | 11 24 | (-) 1290 | 0.003977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.003947
|
||
|
||
|
||
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 : -108.2449075278969133
|
||
Iter. 1: Coupled cluster CCSD energy : -108.2546967395455511
|
||
Iter. 2: Coupled cluster CCSD energy : -108.2585071150195404
|
||
Iter. 3: Coupled cluster CCSD energy : -108.2584616436628693
|
||
Iter. 4: Coupled cluster CCSD energy : -108.2585020850245172
|
||
Iter. 5: Coupled cluster CCSD energy : -108.2585040176776658
|
||
Iter. 6: Coupled cluster CCSD energy : -108.2585042268549813
|
||
Iter. 7: Coupled cluster CCSD energy : -108.2585043938800453
|
||
Iter. 8: Coupled cluster CCSD energy : -108.2585043811398577
|
||
Iter. 9: Coupled cluster CCSD energy : -108.2585043786415611
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.258504378642
|
||
Final 2-norm of the CC vector function: 1.02038776D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total RSTAR energy: -108.2449075279
|
||
|
||
Total CCSD energy: -108.2585043786
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.9032914528 24.5798107767
|
||
2 0.9745423744 26.5186469784
|
||
3 1.0944456314 29.7813805728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.355212925807081
|
||
@@ 1 2 -107.283962004252558
|
||
@@ 1 3 -107.164058747246884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7665 %
|
||
|
||
Double Excitation Contribution : 4.2335 %
|
||
|
||
||T1||/||T2|| : 4.7561
|
||
|
||
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 | | 0.298528 |
|
||
| 5 5 | 1 2 | 26 | | 0.901334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.056930 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048875 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.054952 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.059301 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.059301 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.195721
|
||
|
||
Printed all double excitations greater than 0.041151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0735 %
|
||
|
||
Double Excitation Contribution : 4.9265 %
|
||
|
||
||T1||/||T2|| : 4.3930
|
||
|
||
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 | | 0.902516 |
|
||
| 5 5 | 1 2 | 26 | | -0.325540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056451 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.050975 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.050975 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079043 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9416 %
|
||
|
||
Double Excitation Contribution : 5.0584 %
|
||
|
||
||T1||/||T2|| : 4.3324
|
||
|
||
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 | | 0.932900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058915 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058915 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.071857 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.071857 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.047080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.194876
|
||
|
||
Printed all double excitations greater than 0.044982
|
||
|
||
--------------------------
|
||
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 0.8079238932 21.9847274700
|
||
2 0.9576454021 26.0588569728
|
||
3 1.0117701411 27.5316660416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.450580485453358
|
||
@@ 1 2 -107.300858976565380
|
||
@@ 1 3 -107.246734237542640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.5284 %
|
||
|
||
||T1||/||T2|| : 12.3016
|
||
|
||
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 | | 0.488750 |
|
||
| 1 1 | 2 3 | 12 | | -0.213974 |
|
||
| 5 5 | 1 2 | 26 | | 0.834653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016481 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019554 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019554 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.017215 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.017215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 1.1438 %
|
||
|
||
||T1||/||T2|| : 8.2050
|
||
|
||
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 | | 0.851792 |
|
||
| 1 1 | 2 3 | 12 | | 0.274722 |
|
||
| 5 5 | 1 2 | 26 | | -0.408158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.033714 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026448 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026448 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037541 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4058 % / 1.0391 %
|
||
|
||
||T1||/||T2|| : 8.2591
|
||
|
||
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 | | 0.818765 |
|
||
| 2 2 | 1 1 | 16 | | -0.301356 |
|
||
| 3 3 | 1 1 | 18 | | -0.301356 |
|
||
| 5 5 | 1 2 | 26 | | 0.319115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033112 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024040
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6497694863 17.6811271401
|
||
2 0.9266247884 25.2147431354
|
||
3 1.1655823254 31.7171084848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.608734892325529
|
||
@@ 2 2 -107.331879590250594
|
||
@@ 2 3 -107.092922053242219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0015 %
|
||
|
||
Double Excitation Contribution : 4.9985 %
|
||
|
||
||T1||/||T2|| : 4.3596
|
||
|
||
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 | | 0.965740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.122053 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050175 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079485 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.049877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7982 %
|
||
|
||
Double Excitation Contribution : 4.2018 %
|
||
|
||
||T1||/||T2|| : 4.7748
|
||
|
||
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 | | 0.974083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070660 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.044049 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067793 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195753
|
||
|
||
Printed all double excitations greater than 0.040997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0325 %
|
||
|
||
Double Excitation Contribution : 3.9675 %
|
||
|
||
||T1||/||T2|| : 4.9198
|
||
|
||
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 | | 0.975447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.061512 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046831 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.069665 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.063389 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.053141 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.052448 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5471786250 14.8894877965
|
||
2 0.8987901235 24.4573233747
|
||
3 1.1439885272 31.1295113463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.711325753637126
|
||
@@ 2 2 -107.359714255140219
|
||
@@ 2 3 -107.114515851409408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1599 % / 0.7657 %
|
||
|
||
||T1||/||T2|| : 10.3460
|
||
|
||
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 | | 0.980909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022031 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019665 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021716 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039378 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022091 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2158 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.3624
|
||
|
||
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 | | 0.985553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035305 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 0.8308 %
|
||
|
||
||T1||/||T2|| : 10.0342
|
||
|
||
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 | | 0.981966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024748 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.024200 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.024173 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.033664 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.027985 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6497694863 17.6811271401
|
||
2 0.9266247884 25.2147431354
|
||
3 1.1655823254 31.7171084848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.608734892325529
|
||
@@ 3 2 -107.331879590250580
|
||
@@ 3 3 -107.092922053242233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0015 %
|
||
|
||
Double Excitation Contribution : 4.9985 %
|
||
|
||
||T1||/||T2|| : 4.3596
|
||
|
||
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 | | 0.965740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079485 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.122053 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050175 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.049877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194937
|
||
|
||
Printed all double excitations greater than 0.044715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7982 %
|
||
|
||
Double Excitation Contribution : 4.2018 %
|
||
|
||
||T1||/||T2|| : 4.7748
|
||
|
||
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 | | 0.974083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070660 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.044049 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070901 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195753
|
||
|
||
Printed all double excitations greater than 0.040997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0325 %
|
||
|
||
Double Excitation Contribution : 3.9675 %
|
||
|
||
||T1||/||T2|| : 4.9198
|
||
|
||
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 | | 0.975447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.061512 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.069665 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.063389 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046831 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.053141 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.052448 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195992
|
||
|
||
Printed all double excitations greater than 0.039837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5471786250 14.8894877965
|
||
2 0.8987901235 24.4573233747
|
||
3 1.1439885272 31.1295113463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.711325753637126
|
||
@@ 3 2 -107.359714255140204
|
||
@@ 3 3 -107.114515851409422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1599 % / 0.7657 %
|
||
|
||
||T1||/||T2|| : 10.3460
|
||
|
||
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 | | 0.980909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039378 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022091 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022031 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019665 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025071 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2158 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.3624
|
||
|
||
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 | | 0.985553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035001 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 0.8308 %
|
||
|
||
||T1||/||T2|| : 10.0342
|
||
|
||
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 | | 0.981966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024748 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.024173 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.033664 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.024200 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.027985 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1140160480 30.3139186982
|
||
2 1.1172845686 30.4028596685
|
||
3 1.1766654046 32.0186944104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.144488330642972
|
||
@@ 4 2 -107.141219810026129
|
||
@@ 4 3 -107.081838974069825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6505 %
|
||
|
||
Double Excitation Contribution : 3.3495 %
|
||
|
||
||T1||/||T2|| : 5.3717
|
||
|
||
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 | | 0.695153 |
|
||
| 3 2 | 1 1 | 4 | | 0.695153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.038948 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.036931 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.036931 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.038948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196622
|
||
|
||
Printed all double excitations greater than 0.036603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5869 %
|
||
|
||
Double Excitation Contribution : 3.4131 %
|
||
|
||
||T1||/||T2|| : 5.3197
|
||
|
||
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 | | 0.694934 |
|
||
| 3 2 | 1 1 | 4 | | -0.694934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.037240 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.037240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196557
|
||
|
||
Printed all double excitations greater than 0.036949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5408 %
|
||
|
||
Double Excitation Contribution : 99.4592 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
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 | | -0.061059 |
|
||
| 8 5 | 1 2 | 9 | | 0.040366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.645125 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.714730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.014708
|
||
|
||
Printed all double excitations greater than 0.199458
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.0916648650 29.7057120704
|
||
2 1.1184334948 30.4341235392
|
||
3 1.1487063863 31.2578908214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.166839513629625
|
||
@@ 4 2 -107.140070883880000
|
||
@@ 4 3 -107.109797992364761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 0.7529 %
|
||
|
||
||T1||/||T2|| : 10.5628
|
||
|
||
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 | | 0.703898 |
|
||
| 3 2 | 1 1 | 4 | | 0.703898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004224 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004579 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004224 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005254 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004579 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005254 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005791 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008024 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005457 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010585 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006264 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004804 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006233 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011301 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006954 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016686 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006641 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005457 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010585 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004804 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005791 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006264 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008024 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004058 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006989 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004058 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008270 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006989 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.007070 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009900 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016025 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006233 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011301 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016686 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006954 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006641 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007070 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009900 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016025 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005234 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003870 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006710 |
|
||
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003845 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015285 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004570 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013920 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008623 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015018 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004505 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007009 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009670 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011960 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004724 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005256 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003898 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011325 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004261 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005248 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003870 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006710 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003845 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009670 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.011960 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003898 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011325 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004261 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005248 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005234 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013920 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015285 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004570 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008623 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.015018 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004505 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007009 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004724 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005256 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006486 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006361 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005454 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004044 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017304 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007495 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006486 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006361 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004484 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004281 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004232 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005454 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004044 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017304 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007495 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004281 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004232 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004484 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006520 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006520 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006687 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008559 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005808 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004414 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007436 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004952 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007345 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.012809 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008618 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007439 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007436 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004952 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007439 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.006687 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007345 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.012809 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008618 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008559 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005808 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.003770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1448 % / 0.8634 %
|
||
|
||
||T1||/||T2|| : 9.9089
|
||
|
||
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 | | -0.703533 |
|
||
| 3 2 | 1 1 | 4 | | 0.703533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009660 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004369 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005394 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004688 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004369 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006872 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005394 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005417 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004688 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005417 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006130 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008342 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008342 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006655 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007262 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012606 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007145 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018029 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006752 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008342 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006130 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.006655 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008342 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004840 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005503 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004708 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005503 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005969 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004708 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004708 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004708 |
|
||
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004021 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007237 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011513 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017218 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007262 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012606 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.018029 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007145 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.006752 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007237 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011513 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017218 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006731 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005698 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017783 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004604 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015353 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008252 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015006 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004336 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006908 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006731 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009350 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011805 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004811 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005353 |
|
||
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004296 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011257 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004296 |
|
||
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004296 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005391 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006731 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009350 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.011805 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011257 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004296 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005698 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015353 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017783 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004604 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.008252 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.015006 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004336 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.006908 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004811 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005353 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005353 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005353 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.008333 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006674 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006657 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005142 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017226 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.007342 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.006674 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006657 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004392 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004323 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005142 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017226 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007342 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004392 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004323 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006781 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006781 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005316 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008175 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006026 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007073 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004533 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.008610 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007036 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.014528 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011066 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004232 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004239 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007665 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007036 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.007073 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004533 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007665 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.005316 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008610 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014528 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011066 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008175 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006026 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004232 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.004016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7859 % / 99.1114 %
|
||
|
||
||T1||/||T2|| : 0.0321
|
||
|
||
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 | | -0.022628 |
|
||
| 3 2 | 1 1 | 4 | | 0.022628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.639500 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.715637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.006410
|
||
|
||
|
||
Printed all double excitations greater than 0.199897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7782928604 21.1784260527
|
||
2 0.8636336085 23.5006659379
|
||
3 0.9250525869 25.1719613559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.480211518222504
|
||
@@ 5 2 -107.394870770128890
|
||
@@ 5 3 -107.333451791766109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4714
|
||
|
||
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 | | 0.687842 |
|
||
| 7 3 | 1 1 | 22 | | -0.687842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067865 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8241 %
|
||
|
||
Double Excitation Contribution : 4.1759 %
|
||
|
||
||T1||/||T2|| : 4.7903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.236763 |
|
||
| 5 1 | 1 3 | 13 | | 0.864235 |
|
||
| 6 2 | 1 1 | 19 | | -0.261361 |
|
||
| 7 3 | 1 1 | 22 | | -0.261361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066791 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047702 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.076616 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.041877 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.046493 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.041877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0991 %
|
||
|
||
Double Excitation Contribution : 3.9009 %
|
||
|
||
||T1||/||T2|| : 4.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.347906 |
|
||
| 1 5 | 2 2 | 31 | | 0.328531 |
|
||
| 5 1 | 1 3 | 13 | | 0.282167 |
|
||
| 6 2 | 1 1 | 19 | | 0.567191 |
|
||
| 7 3 | 1 1 | 22 | | 0.567191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.041949 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.039719 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.041949 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.039719 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048482 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.048482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6929293840 18.8555676981
|
||
2 0.7365580570 20.0427642827
|
||
3 0.8054464946 21.9173140260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.565574994653844
|
||
@@ 5 2 -107.521946321614124
|
||
@@ 5 3 -107.453057884009283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.3908 %
|
||
|
||
||T1||/||T2|| : 13.8063
|
||
|
||
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 | | 0.679974 |
|
||
| 7 3 | 1 1 | 22 | | 0.679974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004856 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004856 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004136 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004696 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003100 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006163 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009908 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003303 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003841 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012811 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009981 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006011 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003162 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004997 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008117 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004832 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003244 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004753 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004616 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007551 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003568 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003086 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004136 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004696 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003100 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006163 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009908 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003244 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004753 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004616 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007551 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006390 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003075 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003303 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003841 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007998 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009981 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004664 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003086 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003568 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007958 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012811 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006011 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003162 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004997 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008117 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004832 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004108 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004108 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003707 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004991 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003707 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004991 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011018 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011018 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003614 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003614 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006272 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005567 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003071 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003028 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004015 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003268 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004661 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004266 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004066 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004224 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007466 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007466 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003164 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004118 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003069 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003154 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003613 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004134 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006198 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007099 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006796 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004358 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004460 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009240 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003359 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009240 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003359 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007251 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005279 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011018 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011018 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003614 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006272 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005567 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003071 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003028 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004015 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007466 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003268 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004661 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004266 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004066 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004224 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003614 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007466 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003164 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004118 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003069 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003154 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003613 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007099 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.006796 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004460 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004134 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006198 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009240 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003359 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004358 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007251 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009240 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003359 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005279 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004696 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004696 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007998 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006390 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004664 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007958 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.002890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.4534 %
|
||
|
||
||T1||/||T2|| : 13.2928
|
||
|
||
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 | | 0.690935 |
|
||
| 7 3 | 1 1 | 22 | | -0.690935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003290 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003290 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003157 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003157 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004363 |
|
||
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003411 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004808 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003159 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006657 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011292 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003217 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004091 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013170 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009863 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010246 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.009497 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005587 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006407 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005409 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003819 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004169 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004583 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007390 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003033 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008578 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005663 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003748 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004363 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003411 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004808 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003159 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006657 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011292 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003819 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004169 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004583 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007390 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003988 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008578 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003748 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003217 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004091 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007932 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009863 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003552 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005663 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003033 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003525 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010246 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013170 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.009497 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005587 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006407 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005409 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003667 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003667 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003242 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004728 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003242 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004728 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011304 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006995 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003539 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006367 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005844 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003339 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003398 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004118 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004128 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004842 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004377 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004249 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004154 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007694 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003678 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003706 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003128 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003064 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003457 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003953 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005332 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004145 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006446 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006997 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008770 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003803 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005290 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004067 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003283 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009056 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003300 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003309 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003799 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005191 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006995 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011304 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003539 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006367 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.005844 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003339 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003398 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004118 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004128 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004842 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004377 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004249 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004154 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007694 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003678 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.003706 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003953 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003128 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003064 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003457 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005332 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003799 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.006997 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008770 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004067 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004145 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006446 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003803 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005290 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003283 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009056 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003300 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003309 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005191 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004555 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006764 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005033 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003075 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006432 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004555 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006764 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005033 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007932 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003988 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003552 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003075 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.003001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.6492 %
|
||
|
||
||T1||/||T2|| : 11.2018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.437622 |
|
||
| 5 1 | 1 3 | 13 | | 0.858094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019086 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022699 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022699 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019124 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.199208
|
||
|
||
|
||
Printed all double excitations greater than 0.017784
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5992780880 16.3071863002
|
||
2 0.9329494751 25.3868466148
|
||
3 1.0994959379 29.9188064037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.659226290678149
|
||
@@ 6 2 -107.325554903566143
|
||
@@ 6 3 -107.159008440735150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6828 %
|
||
|
||
Double Excitation Contribution : 4.3172 %
|
||
|
||
||T1||/||T2|| : 4.7078
|
||
|
||
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 | | 0.967265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047351 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110705 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071705 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7293 %
|
||
|
||
Double Excitation Contribution : 4.2707 %
|
||
|
||
||T1||/||T2|| : 4.7345
|
||
|
||
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 | | 0.975019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.069590 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.072191 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2723 %
|
||
|
||
Double Excitation Contribution : 4.7277 %
|
||
|
||
||T1||/||T2|| : 4.4891
|
||
|
||
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 | | 0.972093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053888 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069635 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054709 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047101 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.086362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5362818603 14.5929717455
|
||
2 0.9179471197 24.9786117587
|
||
3 1.0854796878 29.5374048381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.722222518339123
|
||
@@ 6 2 -107.340557258938361
|
||
@@ 6 3 -107.173024690795145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1828 % / 0.7350 %
|
||
|
||
||T1||/||T2|| : 10.3901
|
||
|
||
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 | | 0.979774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020825 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038506 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021664 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1608 % / 0.9448 %
|
||
|
||
||T1||/||T2|| : 9.4578
|
||
|
||
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 | | 0.985072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.036191 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035850 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.022149 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 1.0981 %
|
||
|
||
||T1||/||T2|| : 8.6116
|
||
|
||
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 | | 0.984761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030931 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.036629 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029115 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.024017 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5992780880 16.3071863002
|
||
2 0.9329494751 25.3868466148
|
||
3 1.0994959379 29.9188064037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.659226290678163
|
||
@@ 7 2 -107.325554903566129
|
||
@@ 7 3 -107.159008440735164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6828 %
|
||
|
||
Double Excitation Contribution : 4.3172 %
|
||
|
||
||T1||/||T2|| : 4.7078
|
||
|
||
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 | | 0.967265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110705 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071705 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047351 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7293 %
|
||
|
||
Double Excitation Contribution : 4.2707 %
|
||
|
||
||T1||/||T2|| : 4.7345
|
||
|
||
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 | | 0.975019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.069590 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.072191 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2723 %
|
||
|
||
Double Excitation Contribution : 4.7277 %
|
||
|
||
||T1||/||T2|| : 4.4891
|
||
|
||
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 | | 0.972093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053888 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069635 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047101 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054709 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.086362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195215
|
||
|
||
Printed all double excitations greater than 0.043486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5362818603 14.5929717455
|
||
2 0.9179471197 24.9786117587
|
||
3 1.0854796878 29.5374048381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.722222518339123
|
||
@@ 7 2 -107.340557258938361
|
||
@@ 7 3 -107.173024690795131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1828 % / 0.7350 %
|
||
|
||
||T1||/||T2|| : 10.3901
|
||
|
||
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 | | 0.979774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021664 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020825 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021056 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038506 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1608 % / 0.9448 %
|
||
|
||
||T1||/||T2|| : 9.4578
|
||
|
||
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 | | 0.985072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.036191 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035850 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.022149 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2324 % / 1.0981 %
|
||
|
||
||T1||/||T2|| : 8.6116
|
||
|
||
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 | | 0.984761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030931 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.036629 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.024017 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029115 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7732617563 21.0415227453
|
||
2 0.7782928607 21.1784260591
|
||
3 1.3460830458 36.6287829377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.485242622349773
|
||
@@ 8 2 -107.480211517988835
|
||
@@ 8 3 -106.912421332842996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9317 %
|
||
|
||
Double Excitation Contribution : 2.0683 %
|
||
|
||
||T1||/||T2|| : 6.8810
|
||
|
||
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 | | 0.689930 |
|
||
| 7 2 | 1 1 | 4 | | -0.689930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006251 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006251 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006055 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006055 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013087 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010070 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009479 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.015866 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.012872 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008697 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008680 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010546 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008680 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013087 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010070 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.015866 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009479 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.012872 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010546 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008697 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006110 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009056 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006110 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009056 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007127 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007127 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021977 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021977 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006293 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.012388 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.011886 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008132 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015260 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.008983 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009609 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008874 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008536 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.007972 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006293 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015260 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.007578 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.008629 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007811 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006386 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010577 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010577 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007811 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018659 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006701 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006236 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018659 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006701 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011087 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021977 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021977 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006293 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006293 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.012388 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.011886 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008132 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.008983 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009609 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008874 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008536 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.007972 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015260 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015260 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.007578 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.008629 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007811 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006386 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007811 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006236 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018659 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006701 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010577 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010577 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018659 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006701 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011087 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007016 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013087 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.019612 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008749 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.012872 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008370 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.023345 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006139 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014481 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010070 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008317 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.019819 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012184 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012901 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010406 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.027122 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015135 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006075 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011137 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015239 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010070 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008317 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007016 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.019612 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008749 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.027122 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013087 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015135 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.023345 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006139 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.019819 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015239 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012901 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010406 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006075 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011137 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.012872 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012184 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008370 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
Printed all double excitations greater than 0.005753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4714
|
||
|
||
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 | | 0.687842 |
|
||
| 7 2 | 1 1 | 4 | | 0.687842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067865 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0704 %
|
||
|
||
Double Excitation Contribution : 99.9296 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
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 | | 0.018356 |
|
||
| 7 2 | 2 1 | 5 | | -0.018357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.649187 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.649187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9185
|
||
|
||
Printed all single excitations greater than 0.005307
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7365575166 20.0427495782
|
||
2 0.7664248316 20.8554805596
|
||
3 1.1735885652 31.9349693534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.521946861995062
|
||
@@ 8 2 -107.492079547083847
|
||
@@ 8 3 -107.084915813392854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.4534 %
|
||
|
||
||T1||/||T2|| : 13.2927
|
||
|
||
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 | | 0.690935 |
|
||
| 7 2 | 1 1 | 4 | | 0.690935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003292 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003292 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003158 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003158 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004808 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004462 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005931 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004077 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003962 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005112 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004077 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004808 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.007931 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005931 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004462 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003989 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003962 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003552 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005112 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003243 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004728 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003243 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004728 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003667 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003667 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011303 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006996 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006368 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005844 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003339 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003398 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004117 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007695 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004126 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004842 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004377 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004249 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004154 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003538 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003679 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003704 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003129 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003064 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003457 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005332 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003799 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003953 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004145 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006445 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003076 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007001 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008769 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003801 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005289 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004067 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009056 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003300 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003309 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003283 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005191 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006996 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011303 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003538 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006368 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005844 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003339 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003398 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004117 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004126 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004842 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004377 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004249 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004154 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007695 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003679 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003704 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003953 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003129 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003064 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003283 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007001 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008769 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004067 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009056 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003300 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003801 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005289 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003457 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005332 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004145 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006445 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003800 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003076 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003309 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005191 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003411 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004555 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006763 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003159 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.009619 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004291 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006432 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003817 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004169 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006661 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011292 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004582 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007390 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005033 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003217 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004092 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009495 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004036 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006407 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005409 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004363 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013413 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005808 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005587 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007575 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005033 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003217 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004092 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004363 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003411 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.007931 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.009619 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004291 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013413 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004555 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006763 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003159 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005808 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006661 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011292 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009495 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003989 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007575 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003552 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006407 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005409 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005587 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006432 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004036 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003817 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004169 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004582 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.003001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.8281 %
|
||
|
||
||T1||/||T2|| : 10.1242
|
||
|
||
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 | | -0.693318 |
|
||
| 7 2 | 1 1 | 4 | | 0.693318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035081 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5187 % / 97.4314 %
|
||
|
||
||T1||/||T2|| : 0.1447
|
||
|
||
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 | | 0.112302 |
|
||
| 8 1 | 1 3 | 3 | | -0.087978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.674298 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.674298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.028635
|
||
|
||
|
||
Printed all double excitations greater than 0.197939
|
||
|
||
|
||
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 : -108.2585043786415611
|
||
Iter. 1: Coupled cluster CC3 energy : -108.2633883882462271
|
||
Iter. 2: Coupled cluster CC3 energy : -108.2635493173618784
|
||
Iter. 3: Coupled cluster CC3 energy : -108.2636328682683597
|
||
Iter. 4: Coupled cluster CC3 energy : -108.2636336777596284
|
||
Iter. 5: Coupled cluster CC3 energy : -108.2636336139277660
|
||
Iter. 6: Coupled cluster CC3 energy : -108.2636336723378889
|
||
Iter. 7: Coupled cluster CC3 energy : -108.2636336690022461
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.263633669002
|
||
Final 2-norm of the CC vector function: 8.52938122D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
|
||
Total RSTAR energy: -108.2585043786
|
||
|
||
Total CC3 energy: -108.2636336690
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.094446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9035309893 24.5863288944
|
||
2 0.9749585668 26.5299721500
|
||
3 1.0931691464 29.7466456485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.360102679740834
|
||
@@ 1 2 -107.288675102202689
|
||
@@ 1 3 -107.170464522628507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0404 %
|
||
|
||
Double Excitation Contribution : 4.9596 %
|
||
|
||
||T1||/||T2|| : 4.3775
|
||
|
||
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 | | 0.301251 |
|
||
| 5 5 | 1 2 | 26 | | 0.896484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059857 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060352 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194977
|
||
|
||
Printed all double excitations greater than 0.044540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9408 %
|
||
|
||
Double Excitation Contribution : 6.0592 %
|
||
|
||
||T1||/||T2|| : 3.9375
|
||
|
||
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 | | 0.896036 |
|
||
| 5 5 | 1 2 | 26 | | -0.325761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061823 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061823 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193846
|
||
|
||
Printed all double excitations greater than 0.049231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8542 %
|
||
|
||
Double Excitation Contribution : 6.1458 %
|
||
|
||
||T1||/||T2|| : 3.9079
|
||
|
||
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 | | 0.928054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 |
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.193757
|
||
|
||
Printed all double excitations greater than 0.049581
|
||
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= 1.093169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903530 24.586303
|
||
2 0.974957 26.529938
|
||
3 1.093169 29.746633
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.170464990100044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0404 %
|
||
|
||
Double Excitation Contribution : 4.9596 %
|
||
|
||
||T1||/||T2|| : 4.3775
|
||
|
||
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 | | 0.301246 |
|
||
| 5 5 | 1 2 | 26 | | 0.896486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059856 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060353 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194977
|
||
|
||
Printed all double excitations greater than 0.044540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9408 %
|
||
|
||
Double Excitation Contribution : 6.0592 %
|
||
|
||
||T1||/||T2|| : 3.9375
|
||
|
||
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 | | 0.896039 |
|
||
| 5 5 | 1 2 | 26 | | -0.325751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061822 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061822 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193846
|
||
|
||
Printed all double excitations greater than 0.049231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8542 %
|
||
|
||
Double Excitation Contribution : 6.1458 %
|
||
|
||
||T1||/||T2|| : 3.9079
|
||
|
||
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 | | 0.928054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 |
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 |
|
||
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 |
|
||
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.193757
|
||
|
||
Printed all double excitations greater than 0.049581
|
||
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= 0.974957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903514 24.585874
|
||
2 0.974954 26.529837
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.288680061620582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0677 %
|
||
|
||
Double Excitation Contribution : 4.9323 %
|
||
|
||
||T1||/||T2|| : 4.3903
|
||
|
||
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 | | 0.301329 |
|
||
| 5 5 | 1 2 | 26 | | 0.896632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059752 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051717 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060124 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067770 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067770 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
Printed all double excitations greater than 0.044418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9852 %
|
||
|
||
Double Excitation Contribution : 6.0148 %
|
||
|
||
||T1||/||T2|| : 3.9529
|
||
|
||
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 | | 0.896270 |
|
||
| 5 5 | 1 2 | 26 | | -0.325800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061468 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061386 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061386 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089120 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.193892
|
||
|
||
Printed all double excitations greater than 0.049050
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.903514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.903506 24.585642
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.360127910055098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0818 %
|
||
|
||
Double Excitation Contribution : 4.9182 %
|
||
|
||
||T1||/||T2|| : 4.3969
|
||
|
||
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 | | 0.301271 |
|
||
| 5 5 | 1 2 | 26 | | 0.896743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059686 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051650 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060001 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067583 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067583 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044354
|
||
|
||
--------------------------
|
||
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= 1.011770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8083968449 21.9975971418
|
||
2 0.9586226725 26.0854498528
|
||
3 1.0113175422 27.5193501994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.455236824060805
|
||
@@ 1 2 -107.305010996537334
|
||
@@ 1 3 -107.252316126791101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.5979 %
|
||
|
||
||T1||/||T2|| : 11.5576
|
||
|
||
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 | | 0.490166 |
|
||
| 1 1 | 2 3 | 12 | | -0.215266 |
|
||
| 5 5 | 1 2 | 26 | | 0.832874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3952 % / 1.3896 %
|
||
|
||
||T1||/||T2|| : 7.4181
|
||
|
||
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 | | 0.850100 |
|
||
| 1 1 | 2 3 | 12 | | 0.270676 |
|
||
| 5 5 | 1 2 | 26 | | -0.410903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5033 % / 1.2996 %
|
||
|
||
||T1||/||T2|| : 7.3800
|
||
|
||
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 | | 0.817156 |
|
||
| 2 2 | 1 1 | 16 | | -0.300900 |
|
||
| 3 3 | 1 1 | 18 | | -0.300900 |
|
||
| 5 5 | 1 2 | 26 | | 0.321148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026855
|
||
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= 1.011318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808397 21.997590
|
||
2 0.958622 26.085423
|
||
3 1.011317 27.519327
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.252316979222314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.5979 %
|
||
|
||
||T1||/||T2|| : 11.5576
|
||
|
||
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 | | 0.490165 |
|
||
| 1 1 | 2 3 | 12 | | -0.215266 |
|
||
| 5 5 | 1 2 | 26 | | 0.832875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199256
|
||
|
||
|
||
Printed all double excitations greater than 0.017240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3952 % / 1.3896 %
|
||
|
||
||T1||/||T2|| : 7.4181
|
||
|
||
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 | | 0.850102 |
|
||
| 1 1 | 2 3 | 12 | | 0.270670 |
|
||
| 5 5 | 1 2 | 26 | | -0.410905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198207
|
||
|
||
|
||
Printed all double excitations greater than 0.026720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5033 % / 1.2996 %
|
||
|
||
||T1||/||T2|| : 7.3801
|
||
|
||
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 | | 0.817159 |
|
||
| 2 2 | 1 1 | 16 | | -0.300901 |
|
||
| 3 3 | 1 1 | 18 | | -0.300901 |
|
||
| 5 5 | 1 2 | 26 | | 0.321143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198189
|
||
|
||
|
||
Printed all double excitations greater than 0.026855
|
||
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= 0.958622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808391 21.997451
|
||
2 0.958609 26.085070
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.305024952504709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.5971 %
|
||
|
||
||T1||/||T2|| : 11.5664
|
||
|
||
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 | | 0.490155 |
|
||
| 1 1 | 2 3 | 12 | | -0.215229 |
|
||
| 5 5 | 1 2 | 26 | | 0.832899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017894 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021710 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021710 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019118 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3939 % / 1.3860 %
|
||
|
||
||T1||/||T2|| : 7.4285
|
||
|
||
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 | | 0.850153 |
|
||
| 1 1 | 2 3 | 12 | | 0.270597 |
|
||
| 5 5 | 1 2 | 26 | | -0.410914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037405 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031457 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031457 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042408 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198212
|
||
|
||
|
||
Printed all double excitations greater than 0.026683
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.808383 21.997231
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.455250295542683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1440 % / 0.5943 %
|
||
|
||
||T1||/||T2|| : 11.5950
|
||
|
||
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 | | 0.490102 |
|
||
| 1 1 | 2 3 | 12 | | -0.215174 |
|
||
| 5 5 | 1 2 | 26 | | 0.832970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017828 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021612 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021612 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019044 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.165582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6496373959 17.6775327774
|
||
2 0.9270097595 25.2252187320
|
||
3 1.1627676426 31.6405170684
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.613996273088674
|
||
@@ 2 2 -107.336623909507821
|
||
@@ 2 3 -107.100866026450817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0772 %
|
||
|
||
Double Excitation Contribution : 5.9228 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
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 | | 0.960767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0580 %
|
||
|
||
Double Excitation Contribution : 4.9420 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
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 | | 0.970112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2592 %
|
||
|
||
Double Excitation Contribution : 4.7408 %
|
||
|
||
||T1||/||T2|| : 4.4826
|
||
|
||
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 | | 0.971618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043547
|
||
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= 1.162768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649637 17.677530
|
||
2 0.927008 25.225183
|
||
3 1.162770 31.640572
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.100864021833658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0772 %
|
||
|
||
Double Excitation Contribution : 5.9228 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
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 | | 0.960767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0580 %
|
||
|
||
Double Excitation Contribution : 4.9420 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
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 | | 0.970112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2592 %
|
||
|
||
Double Excitation Contribution : 4.7408 %
|
||
|
||
||T1||/||T2|| : 4.4826
|
||
|
||
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 | | 0.971618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043547
|
||
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= 0.927008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649682 17.678754
|
||
2 0.926982 25.224470
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.336651414251094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1423 %
|
||
|
||
Double Excitation Contribution : 5.8577 %
|
||
|
||
||T1||/||T2|| : 4.0089
|
||
|
||
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 | | 0.961125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.136851 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053010 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090247 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053479 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194054
|
||
|
||
Printed all double excitations greater than 0.048405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1106 %
|
||
|
||
Double Excitation Contribution : 4.8894 %
|
||
|
||
||T1||/||T2|| : 4.4105
|
||
|
||
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 | | 0.970391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076212 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049077 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075201 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195049
|
||
|
||
Printed all double excitations greater than 0.044224
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649738 17.680263
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.613895941623184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2069 %
|
||
|
||
Double Excitation Contribution : 5.7931 %
|
||
|
||
||T1||/||T2|| : 4.0326
|
||
|
||
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 | | 0.961480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135749 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052869 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.089425 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053206 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.143989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5478413058 14.9075202580
|
||
2 0.8993659843 24.4729933450
|
||
3 1.1417192941 31.0677623710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.715792363209133
|
||
@@ 2 2 -107.364267684670182
|
||
@@ 2 3 -107.121914374929048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 9.6471
|
||
|
||
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 | | 0.979933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6712
|
||
|
||
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 | | 0.984221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.1915
|
||
|
||
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 | | 0.981316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
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= 1.141719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547840 14.907472
|
||
2 0.899363 24.472920
|
||
3 1.141719 31.067753
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.121914730018062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 9.6471
|
||
|
||
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 | | 0.979933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6712
|
||
|
||
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 | | 0.984221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.1915
|
||
|
||
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 | | 0.981316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
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= 0.899363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547854 14.907861
|
||
2 0.899338 24.472233
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.364295632805877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.8730 %
|
||
|
||
||T1||/||T2|| : 9.6906
|
||
|
||
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 | | 0.980003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024249 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024458 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044319 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023396 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.7149
|
||
|
||
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 | | 0.984309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.038929 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.038840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022800
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547887 14.908757
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.715746897786431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1789 % / 0.8631 %
|
||
|
||
||T1||/||T2|| : 9.7453
|
||
|
||
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 | | 0.980091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024033 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024210 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043866 |
|
||
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023309 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.165582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6496373959 17.6775327774
|
||
2 0.9270097595 25.2252187320
|
||
3 1.1627676426 31.6405170684
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.613996273088674
|
||
@@ 3 2 -107.336623909507793
|
||
@@ 3 3 -107.100866026450817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0772 %
|
||
|
||
Double Excitation Contribution : 5.9228 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
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 | | 0.960767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0580 %
|
||
|
||
Double Excitation Contribution : 4.9420 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
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 | | 0.970112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2592 %
|
||
|
||
Double Excitation Contribution : 4.7408 %
|
||
|
||
||T1||/||T2|| : 4.4826
|
||
|
||
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 | | 0.971618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043547
|
||
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= 1.162768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649637 17.677530
|
||
2 0.927008 25.225183
|
||
3 1.162770 31.640572
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.100864021833658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0772 %
|
||
|
||
Double Excitation Contribution : 5.9228 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
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 | | 0.960767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0580 %
|
||
|
||
Double Excitation Contribution : 4.9420 %
|
||
|
||
||T1||/||T2|| : 4.3858
|
||
|
||
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 | | 0.970112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2592 %
|
||
|
||
Double Excitation Contribution : 4.7408 %
|
||
|
||
||T1||/||T2|| : 4.4826
|
||
|
||
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 | | 0.971618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043547
|
||
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= 0.927008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649682 17.678754
|
||
2 0.926982 25.224470
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.336651414251079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1423 %
|
||
|
||
Double Excitation Contribution : 5.8577 %
|
||
|
||
||T1||/||T2|| : 4.0089
|
||
|
||
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 | | 0.961125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090247 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.136851 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053010 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053479 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194054
|
||
|
||
Printed all double excitations greater than 0.048405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1106 %
|
||
|
||
Double Excitation Contribution : 4.8894 %
|
||
|
||
||T1||/||T2|| : 4.4105
|
||
|
||
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 | | 0.970391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076212 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049077 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079331 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195049
|
||
|
||
Printed all double excitations greater than 0.044224
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649738 17.680263
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.613895941623184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2069 %
|
||
|
||
Double Excitation Contribution : 5.7931 %
|
||
|
||
||T1||/||T2|| : 4.0326
|
||
|
||
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 | | 0.961480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.089425 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135749 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052869 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053206 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.143989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5478413058 14.9075202580
|
||
2 0.8993659843 24.4729933450
|
||
3 1.1417192941 31.0677623710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.715792363209118
|
||
@@ 3 2 -107.364267684670168
|
||
@@ 3 3 -107.121914374929062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 9.6471
|
||
|
||
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 | | 0.979933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6712
|
||
|
||
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 | | 0.984221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.1915
|
||
|
||
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 | | 0.981316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
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= 1.141719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547840 14.907472
|
||
2 0.899363 24.472920
|
||
3 1.141719 31.067753
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.121914730018077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 9.6471
|
||
|
||
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 | | 0.979933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
|
||
|
||
||T1||/||T2|| : 8.6712
|
||
|
||
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 | | 0.984221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 9.1915
|
||
|
||
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 | | 0.981316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
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= 0.899363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547854 14.907861
|
||
2 0.899338 24.472233
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.364295632805863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 0.8730 %
|
||
|
||
||T1||/||T2|| : 9.6906
|
||
|
||
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 | | 0.980003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044319 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023396 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024249 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027005 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 1.0484 %
|
||
|
||
||T1||/||T2|| : 8.7149
|
||
|
||
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 | | 0.984309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.038840 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.038929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022800
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.547854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.547887 14.908757
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.715746897786417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1789 % / 0.8631 %
|
||
|
||
||T1||/||T2|| : 9.7453
|
||
|
||
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 | | 0.980091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043866 |
|
||
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023309 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024033 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026834 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.176665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1019248645 29.9849008585
|
||
2 1.1118133560 30.2539803986
|
||
3 1.1151199730 30.3439580246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.161708804498630
|
||
@@ 4 2 -107.151820313048106
|
||
@@ 4 3 -107.148513696036645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5440 %
|
||
|
||
Double Excitation Contribution : 99.4560 %
|
||
|
||
||T1||/||T2|| : 0.0740
|
||
|
||
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 | | 0.026406 |
|
||
| 3 2 | 1 1 | 4 | | 0.026406 |
|
||
| 4 1 | 1 3 | 3 | | -0.052673 |
|
||
| 8 5 | 1 2 | 9 | | 0.035609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.627825 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.014751
|
||
|
||
Printed all double excitations greater than 0.199455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1295 %
|
||
|
||
Double Excitation Contribution : 3.8705 %
|
||
|
||
||T1||/||T2|| : 4.9836
|
||
|
||
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 | | 0.693276 |
|
||
| 3 2 | 1 1 | 4 | | 0.693276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040967 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196091
|
||
|
||
Printed all double excitations greater than 0.039347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0689 %
|
||
|
||
Double Excitation Contribution : 3.9311 %
|
||
|
||
||T1||/||T2|| : 4.9435
|
||
|
||
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 | | 0.693068 |
|
||
| 3 2 | 1 1 | 4 | | -0.693068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043455 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043455 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043332 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039654
|
||
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= 1.115120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103154 30.018345
|
||
2 1.111868 30.255464
|
||
3 1.115174 30.345434
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.148459445333827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5886 %
|
||
|
||
Double Excitation Contribution : 99.4114 %
|
||
|
||
||T1||/||T2|| : 0.0769
|
||
|
||
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 | | 0.030204 |
|
||
| 3 2 | 1 1 | 4 | | 0.030204 |
|
||
| 4 1 | 1 3 | 3 | | -0.052780 |
|
||
| 8 5 | 1 2 | 9 | | 0.035668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628150 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.015343
|
||
|
||
Printed all double excitations greater than 0.199411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1156 %
|
||
|
||
Double Excitation Contribution : 3.8844 %
|
||
|
||
||T1||/||T2|| : 4.9744
|
||
|
||
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 | | 0.693225 |
|
||
| 3 2 | 1 1 | 4 | | 0.693225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0795 %
|
||
|
||
Double Excitation Contribution : 3.9205 %
|
||
|
||
||T1||/||T2|| : 4.9505
|
||
|
||
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 | | 0.693107 |
|
||
| 3 2 | 1 1 | 4 | | -0.693107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043292 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043292 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043193 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039600
|
||
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= 1.111868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103218 30.020078
|
||
2 1.111870 30.255527
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.151763492709762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5913 %
|
||
|
||
Double Excitation Contribution : 99.4087 %
|
||
|
||
||T1||/||T2|| : 0.0771
|
||
|
||
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 | | 0.030434 |
|
||
| 3 2 | 1 1 | 4 | | 0.030434 |
|
||
| 4 1 | 1 3 | 3 | | -0.052780 |
|
||
| 8 5 | 1 2 | 9 | | 0.035666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628143 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.015380
|
||
|
||
Printed all double excitations greater than 0.199408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1142 %
|
||
|
||
Double Excitation Contribution : 3.8858 %
|
||
|
||
||T1||/||T2|| : 4.9734
|
||
|
||
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 | | 0.693220 |
|
||
| 3 2 | 1 1 | 4 | | 0.693220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196076
|
||
|
||
Printed all double excitations greater than 0.039425
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103386 30.024672
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103383 30.024583
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.160250530951828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5919 %
|
||
|
||
Double Excitation Contribution : 99.4081 %
|
||
|
||
||T1||/||T2|| : 0.0772
|
||
|
||
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 | | 0.030463 |
|
||
| 3 2 | 1 1 | 4 | | 0.030463 |
|
||
| 4 1 | 1 3 | 3 | | -0.052792 |
|
||
| 8 5 | 1 2 | 9 | | 0.035678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628243 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.730965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.015387
|
||
|
||
Printed all double excitations greater than 0.199407
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.148706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0729491139 29.1964305756
|
||
2 1.0897406960 29.6533527674
|
||
3 1.1162221260 30.3739491337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.190684555120697
|
||
@@ 4 2 -107.173892973028643
|
||
@@ 4 3 -107.147411543022457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7371 % / 99.2087 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
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 | | 0.016444 |
|
||
| 3 2 | 1 1 | 4 | | -0.016444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622268 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.733184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004656
|
||
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 0.8668 %
|
||
|
||
||T1||/||T2|| : 9.8345
|
||
|
||
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 | | 0.703420 |
|
||
| 3 2 | 1 1 | 4 | | 0.703420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004389 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004552 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004389 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005157 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004552 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005157 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006364 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008221 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005561 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010900 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006935 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006628 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011873 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019200 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007353 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005561 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010900 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006364 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006935 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008221 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004188 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007258 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004188 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008557 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007258 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008164 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011203 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017772 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006628 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011873 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019200 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007353 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008164 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011203 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017772 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005328 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006940 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016378 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004483 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014758 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009451 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016100 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004691 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007155 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010683 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012851 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004862 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005387 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011945 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005582 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006940 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010683 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012851 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011945 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005582 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005328 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014758 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016378 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004483 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009451 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016100 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004691 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007155 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004862 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005387 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007279 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005643 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020069 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008269 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007279 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004557 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004743 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005643 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020069 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008269 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004743 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004557 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006420 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006420 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007419 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008845 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004695 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008626 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005188 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007869 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013575 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008219 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008626 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005188 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008219 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007419 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007869 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013575 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008845 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.004046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 1.0003 %
|
||
|
||
||T1||/||T2|| : 9.1925
|
||
|
||
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 | | -0.702960 |
|
||
| 3 2 | 1 1 | 4 | | 0.702960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004509 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006000 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004645 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004509 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007318 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006000 |
|
||
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005140 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005336 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004645 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005336 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006685 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008497 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008497 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007345 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007638 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013231 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007389 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020473 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007462 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008497 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006685 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007345 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008497 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005157 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005962 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005962 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006511 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008688 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012830 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019144 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007638 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013231 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020473 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007389 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007462 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008688 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012830 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019144 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009211 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006985 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006985 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018907 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016304 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009133 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016111 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004533 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007034 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006985 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010426 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012766 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004950 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005486 |
|
||
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004476 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011865 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004476 |
|
||
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004476 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005716 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006985 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010426 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012766 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011865 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004476 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005716 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016304 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018907 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009133 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016111 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004533 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007034 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004950 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005486 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005486 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005486 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007604 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006893 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005397 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020924 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008390 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007604 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006893 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004869 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005397 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020924 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008390 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004869 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006671 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006671 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006068 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008358 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008195 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004785 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009169 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007494 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015440 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011287 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008608 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007494 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008195 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004785 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008608 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006068 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009169 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015440 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011287 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008358 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.004326
|
||
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= 1.116222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.073608 29.214371
|
||
2 1.089764 29.653984
|
||
3 1.116253 30.374798
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.147380334641014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7379 % / 99.2066 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
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 | | 0.016637 |
|
||
| 3 2 | 1 1 | 4 | | -0.016637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622509 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004711
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.8659 %
|
||
|
||
||T1||/||T2|| : 9.8400
|
||
|
||
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 | | 0.703424 |
|
||
| 3 2 | 1 1 | 4 | | 0.703424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005160 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005160 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006361 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010898 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006930 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006624 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011868 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019173 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007348 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010898 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006361 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006930 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007255 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007255 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008156 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011193 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017762 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006624 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011868 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019173 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007348 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008156 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011193 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017762 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005327 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006938 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016367 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004484 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014749 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009444 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016092 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004688 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010675 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012844 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004861 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005386 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011939 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005575 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006938 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010675 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012844 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011939 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005575 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005327 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014749 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016367 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004484 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009444 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016092 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004688 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004861 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005386 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007277 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020049 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008265 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007277 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004556 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004740 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020049 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008265 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004740 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004556 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006424 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006424 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007415 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008839 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004692 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008620 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005187 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007864 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013569 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008759 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008216 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008620 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005187 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008216 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007415 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007864 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013569 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008759 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008839 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.004044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1690 % / 0.9988 %
|
||
|
||
||T1||/||T2|| : 9.1995
|
||
|
||
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 | | -0.702966 |
|
||
| 3 2 | 1 1 | 4 | | 0.702966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 |
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004507 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005994 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004644 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004507 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007312 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005994 |
|
||
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005133 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005337 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004644 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005337 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006680 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008496 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008496 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007338 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007634 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013225 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007388 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020444 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007454 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008496 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006680 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007338 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008496 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005151 |
|
||
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005955 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 |
|
||
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005955 |
|
||
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006506 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008678 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012821 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019129 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007634 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013225 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020444 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007388 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007454 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008678 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012821 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019129 |
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009228 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006984 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006984 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018893 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016291 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009122 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016099 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004532 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007035 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006984 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010413 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012756 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004949 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005484 |
|
||
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004474 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011857 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004474 |
|
||
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004474 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005713 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006984 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010413 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012756 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011857 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004474 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005713 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016291 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018893 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009122 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016099 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004532 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007035 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004949 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005484 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005484 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005484 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007589 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006892 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005394 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020881 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008378 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007589 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006892 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004865 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005394 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020881 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008378 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004865 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006672 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006672 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006066 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008355 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008181 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004784 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009164 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007490 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015431 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011285 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008599 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007490 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008181 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004784 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008599 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006066 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009164 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015431 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011285 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008355 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.004323
|
||
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= 1.089764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074136 29.228725
|
||
2 1.089787 29.654612
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.173846688545837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7384 % / 99.2058 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
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 | | 0.016693 |
|
||
| 3 2 | 1 1 | 4 | | -0.016693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622709 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.004727
|
||
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 0.8646 %
|
||
|
||
||T1||/||T2|| : 9.8470
|
||
|
||
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 | | 0.703429 |
|
||
| 3 2 | 1 1 | 4 | | 0.703429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005159 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005159 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006356 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010897 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006924 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006621 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011864 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007143 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019135 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007340 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010897 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006356 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006924 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007254 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007254 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008145 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011179 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017747 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006621 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011864 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019135 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007143 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007340 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008145 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011179 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017747 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005326 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006937 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016358 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004485 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014741 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009434 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016080 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004687 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010664 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012834 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004860 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005385 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011933 |
|
||
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004393 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005574 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006937 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010664 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012834 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011933 |
|
||
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004393 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005574 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005326 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014741 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016358 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009434 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016080 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004687 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004860 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005385 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007272 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006530 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004115 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020016 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008258 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007272 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006530 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004555 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004736 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004334 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004115 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020016 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008258 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004736 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004334 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004555 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006422 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006422 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007407 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008836 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004690 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008608 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005184 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007861 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013565 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008209 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008608 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005184 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008209 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007407 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007861 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013565 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008836 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.004041
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.074136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074443 29.237093
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.074443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.074437 29.236929
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.189196254306765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7382 % / 99.2058 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
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 | | 0.016708 |
|
||
| 3 2 | 1 1 | 4 | | -0.016708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622753 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.004731
|
||
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.925053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7759749077 21.1153513516
|
||
2 0.8631313009 23.4869974519
|
||
3 0.9214891128 25.0749942947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.487658761270453
|
||
@@ 5 2 -107.400502368123000
|
||
@@ 5 3 -107.342144556164129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2033 %
|
||
|
||
Double Excitation Contribution : 3.7967 %
|
||
|
||
||T1||/||T2|| : 5.0337
|
||
|
||
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 | | 0.685836 |
|
||
| 7 3 | 1 1 | 22 | | -0.685836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
Printed all double excitations greater than 0.038970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1661 %
|
||
|
||
Double Excitation Contribution : 4.8339 %
|
||
|
||
||T1||/||T2|| : 4.4370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.234473 |
|
||
| 5 1 | 1 3 | 13 | | 0.856258 |
|
||
| 6 2 | 1 1 | 19 | | -0.268477 |
|
||
| 7 3 | 1 1 | 22 | | -0.268477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071089 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082390 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046774 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4192 %
|
||
|
||
Double Excitation Contribution : 4.5808 %
|
||
|
||
||T1||/||T2|| : 4.5640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.331266 |
|
||
| 1 5 | 2 2 | 31 | | 0.314172 |
|
||
| 5 1 | 1 3 | 13 | | 0.302184 |
|
||
| 6 2 | 1 1 | 19 | | 0.568159 |
|
||
| 7 3 | 1 1 | 22 | | 0.568159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057450 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042806
|
||
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= 0.921489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775978 21.115448
|
||
2 0.863130 23.486975
|
||
3 0.921491 25.075059
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.342142196228494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2033 %
|
||
|
||
Double Excitation Contribution : 3.7967 %
|
||
|
||
||T1||/||T2|| : 5.0337
|
||
|
||
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 | | 0.685836 |
|
||
| 7 3 | 1 1 | 22 | | -0.685836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
Printed all double excitations greater than 0.038970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1661 %
|
||
|
||
Double Excitation Contribution : 4.8339 %
|
||
|
||
||T1||/||T2|| : 4.4370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.234480 |
|
||
| 5 1 | 1 3 | 13 | | 0.856264 |
|
||
| 6 2 | 1 1 | 19 | | -0.268466 |
|
||
| 7 3 | 1 1 | 22 | | -0.268466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071090 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082391 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046775 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4192 %
|
||
|
||
Double Excitation Contribution : 4.5808 %
|
||
|
||
||T1||/||T2|| : 4.5640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.331263 |
|
||
| 1 5 | 2 2 | 31 | | 0.314174 |
|
||
| 5 1 | 1 3 | 13 | | 0.302172 |
|
||
| 6 2 | 1 1 | 19 | | 0.568163 |
|
||
| 7 3 | 1 1 | 22 | | 0.568163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057451 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042806
|
||
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= 0.863130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.776045 21.117268
|
||
2 0.863141 23.487270
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.400492335402376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2148 %
|
||
|
||
Double Excitation Contribution : 3.7852 %
|
||
|
||
||T1||/||T2|| : 5.0417
|
||
|
||
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 | | 0.685878 |
|
||
| 7 3 | 1 1 | 22 | | -0.685878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079278 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.038911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1787 %
|
||
|
||
Double Excitation Contribution : 4.8213 %
|
||
|
||
||T1||/||T2|| : 4.4431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.234427 |
|
||
| 5 1 | 1 3 | 13 | | 0.856369 |
|
||
| 6 2 | 1 1 | 19 | | -0.268446 |
|
||
| 7 3 | 1 1 | 22 | | -0.268446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.070998 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050327 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082257 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046677 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047842 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043915
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.776141 21.119863
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.487492954444534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2306 %
|
||
|
||
Double Excitation Contribution : 3.7694 %
|
||
|
||
||T1||/||T2|| : 5.0526
|
||
|
||
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 | | 0.685935 |
|
||
| 7 3 | 1 1 | 22 | | -0.685935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078943 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196194
|
||
|
||
Printed all double excitations greater than 0.038830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.805446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6931499284 18.8615690173
|
||
2 0.7362486518 20.0343449378
|
||
3 0.8054617733 21.9177297805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.570483740583214
|
||
@@ 5 2 -107.527385017215707
|
||
@@ 5 3 -107.458171895674454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.4279 %
|
||
|
||
||T1||/||T2|| : 13.1798
|
||
|
||
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 | | 0.680767 |
|
||
| 7 3 | 1 1 | 22 | | 0.680767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.4952 %
|
||
|
||
||T1||/||T2|| : 12.6853
|
||
|
||
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 | | 0.690793 |
|
||
| 7 3 | 1 1 | 22 | | -0.690793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 |
|
||
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1633 % / 0.7534 %
|
||
|
||
||T1||/||T2|| : 10.3966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.438560 |
|
||
| 5 1 | 1 3 | 13 | | 0.856964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019149
|
||
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= 0.805462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693150 18.861569
|
||
2 0.736249 20.034345
|
||
3 0.805462 21.917730
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.458171884788200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1445 % / 0.4279 %
|
||
|
||
||T1||/||T2|| : 13.1798
|
||
|
||
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 | | 0.680767 |
|
||
| 7 3 | 1 1 | 22 | | 0.680767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199427
|
||
|
||
|
||
Printed all double excitations greater than 0.003026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.4952 %
|
||
|
||
||T1||/||T2|| : 12.6853
|
||
|
||
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 | | 0.690793 |
|
||
| 7 3 | 1 1 | 22 | | -0.690793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 |
|
||
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1633 % / 0.7534 %
|
||
|
||
||T1||/||T2|| : 10.3966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.438560 |
|
||
| 5 1 | 1 3 | 13 | | 0.856964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019149
|
||
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= 0.736249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693164 18.861943
|
||
2 0.736273 20.034999
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.527360997098697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.4273 %
|
||
|
||
||T1||/||T2|| : 13.1898
|
||
|
||
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 | | 0.680770 |
|
||
| 7 3 | 1 1 | 22 | | 0.680770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199428
|
||
|
||
|
||
Printed all double excitations greater than 0.003024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.4945 %
|
||
|
||
||T1||/||T2|| : 12.6951
|
||
|
||
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 | | 0.690800 |
|
||
| 7 3 | 1 1 | 22 | | -0.690800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003346 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003346 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004734 |
|
||
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003549 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004919 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003188 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007702 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012641 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003238 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004132 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014304 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011259 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010228 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010452 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005704 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006669 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005469 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003982 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004295 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004753 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007626 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003227 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008768 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005664 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004734 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003549 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004919 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003188 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007702 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012641 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003982 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004295 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004753 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007626 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004235 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008768 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003238 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004132 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008869 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011259 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005664 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003227 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010228 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014304 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010452 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005704 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006669 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005469 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003793 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003793 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003244 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003244 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011621 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007205 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006734 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006034 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003527 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003440 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004368 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005034 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004496 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004597 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007865 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003975 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004004 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003220 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004034 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005382 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004221 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006643 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007809 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009492 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004037 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005503 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004126 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003317 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009247 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003355 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003320 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003792 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007205 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011621 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006734 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006034 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003527 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003440 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004368 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005034 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004496 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004597 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007865 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003975 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004004 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004034 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003220 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005382 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003792 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007809 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009492 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004126 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004221 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006643 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004037 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005503 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003317 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009247 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003355 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003320 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004631 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007000 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005220 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006574 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004631 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007000 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005220 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008869 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004235 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003141
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693157 18.861758
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.570476812473984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.4273 %
|
||
|
||
||T1||/||T2|| : 13.1898
|
||
|
||
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 | | 0.680770 |
|
||
| 7 3 | 1 1 | 22 | | 0.680770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 |
|
||
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 |
|
||
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 |
|
||
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 |
|
||
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 |
|
||
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 |
|
||
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 |
|
||
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.199428
|
||
|
||
|
||
Printed all double excitations greater than 0.003024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.099496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5999697892 16.3260084485
|
||
2 0.9336154141 25.4049677384
|
||
3 1.0968788742 29.8475924785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.663663879796076
|
||
@@ 6 2 -107.330018254867298
|
||
@@ 6 3 -107.166754794771450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9478 %
|
||
|
||
Double Excitation Contribution : 5.0522 %
|
||
|
||
||T1||/||T2|| : 4.3351
|
||
|
||
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 | | 0.963466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0231 %
|
||
|
||
Double Excitation Contribution : 4.9769 %
|
||
|
||
||T1||/||T2|| : 4.3696
|
||
|
||
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 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194960
|
||
|
||
Printed all double excitations greater than 0.044618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3027 %
|
||
|
||
Double Excitation Contribution : 5.6973 %
|
||
|
||
||T1||/||T2|| : 4.0684
|
||
|
||
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 | | 0.967058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 1.096879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599969 16.325975
|
||
2 0.933615 25.404952
|
||
3 1.096880 29.847623
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.166753671315661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9478 %
|
||
|
||
Double Excitation Contribution : 5.0522 %
|
||
|
||
||T1||/||T2|| : 4.3351
|
||
|
||
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 | | 0.963466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0231 %
|
||
|
||
Double Excitation Contribution : 4.9769 %
|
||
|
||
||T1||/||T2|| : 4.3696
|
||
|
||
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 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194960
|
||
|
||
Printed all double excitations greater than 0.044618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3027 %
|
||
|
||
Double Excitation Contribution : 5.6973 %
|
||
|
||
||T1||/||T2|| : 4.0684
|
||
|
||
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 | | 0.967058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 0.933615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599943 16.325267
|
||
2 0.933625 25.405218
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.330009055142654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9834 %
|
||
|
||
Double Excitation Contribution : 5.0166 %
|
||
|
||
||T1||/||T2|| : 4.3513
|
||
|
||
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 | | 0.963654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049915 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122758 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080510 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194919
|
||
|
||
Printed all double excitations greater than 0.044796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0575 %
|
||
|
||
Double Excitation Contribution : 4.9425 %
|
||
|
||
||T1||/||T2|| : 4.3855
|
||
|
||
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 | | 0.971351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077226 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.080877 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044463
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599911 16.324411
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.663722581303858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0453 %
|
||
|
||
Double Excitation Contribution : 4.9547 %
|
||
|
||
||T1||/||T2|| : 4.3798
|
||
|
||
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 | | 0.963981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049759 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121714 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.079734 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194982
|
||
|
||
Printed all double excitations greater than 0.044518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.085480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5366638768 14.6033669427
|
||
2 0.9185952096 24.9962471821
|
||
3 1.0835372134 29.4845474186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.726969792219265
|
||
@@ 6 2 -107.345038459391702
|
||
@@ 6 3 -107.180096455639585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
|
||
|
||
||T1||/||T2|| : 9.6857
|
||
|
||
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 | | 0.978892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
|
||
|
||
||T1||/||T2|| : 8.7909
|
||
|
||
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 | | 0.983707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
|
||
|
||
||T1||/||T2|| : 7.8014
|
||
|
||
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 | | 0.983241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032217 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536662 14.603320
|
||
2 0.918593 24.996200
|
||
3 1.083536 29.484506
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.180097990057362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
|
||
|
||
||T1||/||T2|| : 9.6857
|
||
|
||
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 | | 0.978892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
|
||
|
||
||T1||/||T2|| : 8.7909
|
||
|
||
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 | | 0.983707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
|
||
|
||
||T1||/||T2|| : 7.8014
|
||
|
||
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 | | 0.983241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032216 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
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= 0.918593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536662 14.603313
|
||
2 0.918600 24.996373
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.345033838665074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2079 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.7153
|
||
|
||
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 | | 0.978937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022928 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043060 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022903 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 1.0841 %
|
||
|
||
||T1||/||T2|| : 8.8192
|
||
|
||
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 | | 0.983767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040041 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039931 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024582 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022533
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536679 14.603778
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.726954699311634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 0.8301 %
|
||
|
||
||T1||/||T2|| : 9.7757
|
||
|
||
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 | | 0.979024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022714 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042624 |
|
||
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022818 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.099496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5999697892 16.3260084485
|
||
2 0.9336154141 25.4049677384
|
||
3 1.0968788742 29.8475924785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.663663879796061
|
||
@@ 7 2 -107.330018254867284
|
||
@@ 7 3 -107.166754794771464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9478 %
|
||
|
||
Double Excitation Contribution : 5.0522 %
|
||
|
||
||T1||/||T2|| : 4.3351
|
||
|
||
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 | | 0.963466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0231 %
|
||
|
||
Double Excitation Contribution : 4.9769 %
|
||
|
||
||T1||/||T2|| : 4.3696
|
||
|
||
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 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194960
|
||
|
||
Printed all double excitations greater than 0.044618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3027 %
|
||
|
||
Double Excitation Contribution : 5.6973 %
|
||
|
||
||T1||/||T2|| : 4.0684
|
||
|
||
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 | | 0.967058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 1.096879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599969 16.325975
|
||
2 0.933615 25.404952
|
||
3 1.096880 29.847623
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.166753671315675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9478 %
|
||
|
||
Double Excitation Contribution : 5.0522 %
|
||
|
||
||T1||/||T2|| : 4.3351
|
||
|
||
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 | | 0.963466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194882
|
||
|
||
Printed all double excitations greater than 0.044954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0231 %
|
||
|
||
Double Excitation Contribution : 4.9769 %
|
||
|
||
||T1||/||T2|| : 4.3696
|
||
|
||
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 | | 0.971165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194960
|
||
|
||
Printed all double excitations greater than 0.044618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3027 %
|
||
|
||
Double Excitation Contribution : 5.6973 %
|
||
|
||
||T1||/||T2|| : 4.0684
|
||
|
||
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 | | 0.967058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194219
|
||
|
||
Printed all double excitations greater than 0.047738
|
||
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= 0.933615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599943 16.325267
|
||
2 0.933625 25.405218
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.330009055142639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9834 %
|
||
|
||
Double Excitation Contribution : 5.0166 %
|
||
|
||
||T1||/||T2|| : 4.3513
|
||
|
||
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 | | 0.963654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122758 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080510 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049915 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194919
|
||
|
||
Printed all double excitations greater than 0.044796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0575 %
|
||
|
||
Double Excitation Contribution : 4.9425 %
|
||
|
||
||T1||/||T2|| : 4.3855
|
||
|
||
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 | | 0.971351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077226 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.080877 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044463
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599911 16.324411
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.663722581303858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0453 %
|
||
|
||
Double Excitation Contribution : 4.9547 %
|
||
|
||
||T1||/||T2|| : 4.3798
|
||
|
||
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 | | 0.963981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121714 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.079734 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049759 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194982
|
||
|
||
Printed all double excitations greater than 0.044518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.085480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5366638768 14.6033669427
|
||
2 0.9185952096 24.9962471821
|
||
3 1.0835372134 29.4845474186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.726969792219251
|
||
@@ 7 2 -107.345038459391674
|
||
@@ 7 3 -107.180096455639585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
|
||
|
||
||T1||/||T2|| : 9.6857
|
||
|
||
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 | | 0.978892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
|
||
|
||
||T1||/||T2|| : 8.7909
|
||
|
||
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 | | 0.983707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
|
||
|
||
||T1||/||T2|| : 7.8014
|
||
|
||
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 | | 0.983241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032217 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
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= 1.083537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536662 14.603320
|
||
2 0.918593 24.996200
|
||
3 1.083536 29.484506
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.180097990057376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
|
||
|
||
||T1||/||T2|| : 9.6857
|
||
|
||
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 | | 0.978892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
|
||
|
||
||T1||/||T2|| : 8.7909
|
||
|
||
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 | | 0.983707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
|
||
|
||
||T1||/||T2|| : 7.8014
|
||
|
||
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 | | 0.983241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032216 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025428
|
||
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= 0.918593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536662 14.603313
|
||
2 0.918600 24.996373
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.345033838665046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2079 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 9.7153
|
||
|
||
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 | | 0.978937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022903 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022928 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023783 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043060 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 1.0841 %
|
||
|
||
||T1||/||T2|| : 8.8192
|
||
|
||
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 | | 0.983767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040041 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039931 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024582 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022533
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.536662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.536679 14.603778
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.726954699311619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 0.8301 %
|
||
|
||
||T1||/||T2|| : 9.7757
|
||
|
||
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 | | 0.979024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022818 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022714 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023517 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042624 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.346083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7719241052 21.0051234068
|
||
2 0.7754152944 21.1001234978
|
||
3 1.2583098396 34.2403525016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.491709563827598
|
||
@@ 8 2 -107.488218374616224
|
||
@@ 8 3 -107.005323829364386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7193 %
|
||
|
||
Double Excitation Contribution : 2.2807 %
|
||
|
||
||T1||/||T2|| : 6.5457
|
||
|
||
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 | | 0.689202 |
|
||
| 7 2 | 1 1 | 4 | | -0.689202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030443 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
Printed all double excitations greater than 0.030204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1066 %
|
||
|
||
Double Excitation Contribution : 3.8934 %
|
||
|
||
||T1||/||T2|| : 4.9683
|
||
|
||
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 | | 0.685486 |
|
||
| 7 2 | 1 1 | 4 | | 0.685486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081606 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196068
|
||
|
||
Printed all double excitations greater than 0.039464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0127 %
|
||
|
||
Double Excitation Contribution : 99.9873 %
|
||
|
||
||T1||/||T2|| : 0.0113
|
||
|
||
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 | | 0.006169 |
|
||
| 6 3 | 2 1 | 8 | | 0.005042 |
|
||
| 7 2 | 1 1 | 4 | | -0.006169 |
|
||
| 7 2 | 2 1 | 5 | | -0.005042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.662270 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.662270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.002254
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 1.258310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771976 21.006530
|
||
2 0.775545 21.103664
|
||
3 1.260483 34.299494
|
||
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= 1.260483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771975 21.006507
|
||
2 0.775543 21.103590
|
||
3 1.260432 34.298112
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.003201193446074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7250 %
|
||
|
||
Double Excitation Contribution : 2.2750 %
|
||
|
||
||T1||/||T2|| : 6.5540
|
||
|
||
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 | | 0.689224 |
|
||
| 7 2 | 1 1 | 4 | | -0.689224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030360 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197712
|
||
|
||
Printed all double excitations greater than 0.030166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1295 %
|
||
|
||
Double Excitation Contribution : 3.8705 %
|
||
|
||
||T1||/||T2|| : 4.9836
|
||
|
||
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 | | 0.685568 |
|
||
| 7 2 | 1 1 | 4 | | 0.685568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081112 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196091
|
||
|
||
Printed all double excitations greater than 0.039347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0129 %
|
||
|
||
Double Excitation Contribution : 99.9871 %
|
||
|
||
||T1||/||T2|| : 0.0114
|
||
|
||
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 | | 0.006027 |
|
||
| 6 3 | 2 1 | 8 | | 0.005320 |
|
||
| 7 2 | 1 1 | 4 | | -0.006027 |
|
||
| 7 2 | 2 1 | 5 | | -0.005320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.661883 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.661883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.002274
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.775543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772245 21.013859
|
||
2 0.776141 21.119884
|
||
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= 0.776141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772245 21.013854
|
||
2 0.776141 21.119869
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.487492738911996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7516 %
|
||
|
||
Double Excitation Contribution : 2.2484 %
|
||
|
||
||T1||/||T2|| : 6.5936
|
||
|
||
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 | | 0.689323 |
|
||
| 7 2 | 1 1 | 4 | | -0.689323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.005998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2309 %
|
||
|
||
Double Excitation Contribution : 3.7691 %
|
||
|
||
||T1||/||T2|| : 5.0529
|
||
|
||
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 | | 0.685936 |
|
||
| 7 2 | 1 1 | 4 | | 0.685936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078929 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196195
|
||
|
||
Printed all double excitations greater than 0.038828
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.772245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.772246 21.013891
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.491387345362583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7516 %
|
||
|
||
Double Excitation Contribution : 2.2484 %
|
||
|
||
||T1||/||T2|| : 6.5936
|
||
|
||
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 | | 0.689323 |
|
||
| 7 2 | 1 1 | 4 | | -0.689323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 |
|
||
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 |
|
||
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 |
|
||
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 |
|
||
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.197739
|
||
|
||
Printed all double excitations greater than 0.005998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.173589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7361166116 20.0307519425
|
||
2 0.7635043464 20.7760101162
|
||
3 1.1010291394 29.9605269398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.527517057367504
|
||
@@ 8 2 -107.500129322590325
|
||
@@ 8 3 -107.162604529558209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 0.4998 %
|
||
|
||
||T1||/||T2|| : 12.6219
|
||
|
||
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 | | 0.690768 |
|
||
| 7 2 | 1 1 | 4 | | 0.690768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003359 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003359 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004931 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004469 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006027 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004040 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003988 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004040 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004931 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008987 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006027 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004469 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004268 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003988 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003250 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003250 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003813 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003813 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011650 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007226 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006785 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006053 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003550 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007883 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004396 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005053 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004506 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004639 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004185 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003582 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004016 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004046 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003231 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003469 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005387 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003794 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004043 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004228 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006659 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007940 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009583 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004071 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005523 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004134 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009266 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003360 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003322 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007226 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011650 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003582 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006785 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006053 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003550 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004396 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005053 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004506 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004639 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004185 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007883 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004016 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004046 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004043 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003231 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003322 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007940 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009583 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004134 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009266 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003360 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004071 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005523 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003469 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005387 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004228 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006659 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003794 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003564 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004639 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007018 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003189 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010984 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006587 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004009 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004320 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007848 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012821 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004778 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007657 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005237 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004134 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010590 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004200 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006708 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005479 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004781 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014878 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005714 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007862 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005237 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004134 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004781 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003564 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008987 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010984 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014878 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004639 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007018 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003189 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007848 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012821 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010590 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004268 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007862 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006708 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005479 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005714 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006587 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004200 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004009 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004320 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004778 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199375
|
||
|
||
|
||
Printed all double excitations greater than 0.003159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 1.0076 %
|
||
|
||
||T1||/||T2|| : 9.2098
|
||
|
||
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 | | -0.692615 |
|
||
| 7 2 | 1 1 | 4 | | 0.692615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042283 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5577 % / 97.8793 %
|
||
|
||
||T1||/||T2|| : 0.1260
|
||
|
||
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 | | 0.095427 |
|
||
| 8 1 | 1 3 | 3 | | -0.080370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676852 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.025004
|
||
|
||
|
||
Printed all double excitations greater than 0.198431
|
||
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= 1.101029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736143 20.031466
|
||
2 0.763607 20.778791
|
||
3 1.102385 29.997429
|
||
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= 1.102385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736143 20.031469
|
||
2 0.763606 20.778777
|
||
3 1.102361 29.996769
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.161272664745155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.4989 %
|
||
|
||
||T1||/||T2|| : 12.6344
|
||
|
||
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 | | 0.690778 |
|
||
| 7 2 | 1 1 | 4 | | 0.690778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003357 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003357 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004928 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006025 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004041 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003986 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004041 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004928 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008966 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006025 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004262 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003986 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003249 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003249 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003810 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003810 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011644 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007221 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006776 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006051 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003546 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007880 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004391 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005048 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004504 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004632 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004184 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003583 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004010 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004039 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003230 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005386 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003793 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004041 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004226 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006657 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007918 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009568 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004066 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005520 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004132 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009262 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003359 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003320 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007221 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011644 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003583 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006776 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006051 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003546 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004391 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005048 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004504 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004632 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004184 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007880 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004010 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004039 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004041 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003230 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003320 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007918 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009568 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004132 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009262 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003359 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004066 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005520 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005386 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004226 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006657 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003793 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003562 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004637 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007015 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003188 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010959 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006585 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004003 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004314 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007824 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012795 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004774 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007651 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005234 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003239 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010571 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004194 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006700 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005476 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004771 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014850 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005713 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007855 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005234 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003239 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004771 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003562 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008966 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010959 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014850 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004637 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007015 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003188 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007824 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012795 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010571 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004262 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007855 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006700 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005476 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005713 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006585 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004194 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004003 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004314 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004774 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.003156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1571 % / 1.0029 %
|
||
|
||
||T1||/||T2|| : 9.2307
|
||
|
||
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 | | -0.692635 |
|
||
| 7 2 | 1 1 | 4 | | 0.692635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042091 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5566 % / 97.8729 %
|
||
|
||
||T1||/||T2|| : 0.1263
|
||
|
||
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 | | 0.095706 |
|
||
| 8 1 | 1 3 | 3 | | -0.080494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676767 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.025064
|
||
|
||
|
||
Printed all double excitations greater than 0.198423
|
||
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= 0.763606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736261 20.034682
|
||
2 0.764031 20.790328
|
||
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= 0.764031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736261 20.034683
|
||
2 0.764030 20.790324
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.499603279957213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.4948 %
|
||
|
||
||T1||/||T2|| : 12.6911
|
||
|
||
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 | | 0.690800 |
|
||
| 7 2 | 1 1 | 4 | | 0.690800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.9833 %
|
||
|
||
||T1||/||T2|| : 9.3183
|
||
|
||
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 | | -0.692714 |
|
||
| 7 2 | 1 1 | 4 | | 0.692714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041277 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
|
||
Printed all double excitations greater than 0.021341
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.736261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.736260 20.034656
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.527373589925716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.4948 %
|
||
|
||
||T1||/||T2|| : 12.6911
|
||
|
||
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 | | 0.690800 |
|
||
| 7 2 | 1 1 | 4 | | 0.690800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 |
|
||
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 |
|
||
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 |
|
||
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 |
|
||
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 |
|
||
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 |
|
||
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003142
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total MP2 energy: -108.2440862020
|
||
Total CC2 energy: -108.2449075279
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9095116 | 24.74907 | 199614.718 | 97.31 |
|
||
| ^1Ag | 2 | 0.9773971 | 26.59633 | 214513.877 | 96.35 |
|
||
| ^1Ag | 3 | 1.1036254 | 30.03118 | 242217.781 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.413 | 99.57 |
|
||
| ^3Ag | 2 | 0.9597105 | 26.11505 | 210632.116 | 98.73 |
|
||
| ^3Ag | 3 | 1.0143768 | 27.60260 | 222629.968 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 |
|
||
| ^1B3u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 |
|
||
| ^1B3u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 |
|
||
| ^3B3u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 |
|
||
| ^3B3u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 |
|
||
| ^1B2u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 |
|
||
| ^1B2u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 |
|
||
| ^3B2u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 |
|
||
| ^3B2u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1252968 | 30.62088 | 246974.098 | 98.12 |
|
||
| ^1B1g | 2 | 1.1295708 | 30.73718 | 247912.130 | 98.22 |
|
||
| ^1B1g | 3 | 1.7874031 | 48.63771 | 392289.644 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1020679 | 29.98879 | 241875.936 | 99.50 |
|
||
| ^3B1g | 2 | 1.1308107 | 30.77093 | 248184.267 | 99.44 |
|
||
| ^3B1g | 3 | 1.7717411 | 48.21153 | 388852.227 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7847765 | 21.35485 | 172238.527 | 98.14 |
|
||
| ^1B1u | 2 | 0.8679662 | 23.61856 | 190496.571 | 97.18 |
|
||
| ^1B1u | 3 | 0.9296225 | 25.29632 | 204028.557 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6974852 | 18.97954 | 153080.307 | 99.59 |
|
||
| ^3B1u | 2 | 0.7395042 | 20.12293 | 162302.413 | 99.56 |
|
||
| ^3B1u | 3 | 0.8087768 | 22.00793 | 177505.978 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 |
|
||
| ^1B2g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 |
|
||
| ^1B2g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 |
|
||
| ^3B2g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 |
|
||
| ^3B2g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 |
|
||
| ^1B3g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 |
|
||
| ^1B3g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 |
|
||
| ^3B3g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 |
|
||
| ^3B3g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7757811 | 21.11008 | 170264.259 | 98.48 |
|
||
| ^1Au | 2 | 0.7847766 | 21.35486 | 172238.559 | 98.14 |
|
||
| ^1Au | 3 | 1.5255348 | 41.51191 | 334816.184 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7395049 | 20.12295 | 162302.569 | 99.56 |
|
||
| ^3Au | 2 | 0.7740950 | 21.06420 | 169894.215 | 99.41 |
|
||
| ^3Au | 3 | 1.4974193 | 40.74685 | 328645.542 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3353959408
|
||
2 ^1Ag -107.2675103802
|
||
3 ^1Ag -107.1412821046
|
||
1 ^3Ag -107.4345386330
|
||
2 ^3Ag -107.2851969856
|
||
3 ^3Ag -107.2305307449
|
||
1 ^1B3u -107.5882065516
|
||
2 ^1B3u -107.3107459011
|
||
3 ^1B3u -107.0700449451
|
||
1 ^3B3u -107.6951971378
|
||
2 ^3B3u -107.3393946490
|
||
3 ^3B3u -107.0928300828
|
||
1 ^1B2u -107.5882065516
|
||
2 ^1B2u -107.3107459011
|
||
3 ^1B2u -107.0700449451
|
||
1 ^3B2u -107.6951971378
|
||
2 ^3B2u -107.3393946490
|
||
3 ^3B2u -107.0928300828
|
||
1 ^1B1g -107.1196107267
|
||
2 ^1B1g -107.1153367389
|
||
3 ^1B1g -106.4575043781
|
||
1 ^3B1g -107.1428396636
|
||
2 ^3B1g -107.1140967931
|
||
3 ^3B1g -106.4731664030
|
||
1 ^1B1u -107.4601310460
|
||
2 ^1B1u -107.3769412795
|
||
3 ^1B1u -107.3152850108
|
||
1 ^3B1u -107.5474223205
|
||
2 ^3B1u -107.5054033160
|
||
3 ^3B1u -107.4361307756
|
||
1 ^1B2g -107.6414424843
|
||
2 ^1B2g -107.3061472849
|
||
3 ^1B2g -107.1362352178
|
||
1 ^3B2g -107.7063788054
|
||
2 ^3B2g -107.3212459120
|
||
3 ^3B2g -107.1512706896
|
||
1 ^1B3g -107.6414424843
|
||
2 ^1B3g -107.3061472849
|
||
3 ^1B3g -107.1362352178
|
||
1 ^3B3g -107.7063788054
|
||
2 ^3B3g -107.3212459120
|
||
3 ^3B3g -107.1512706896
|
||
1 ^1Au -107.4691264773
|
||
2 ^1Au -107.4601309024
|
||
3 ^1Au -106.7193727312
|
||
1 ^3Au -107.5054026066
|
||
2 ^3Au -107.4708125181
|
||
3 ^3Au -106.7474882469
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total RSTAR energy: -108.2449075279
|
||
Total CCSD energy: -108.2585043786
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9032915 | 24.57981 | 198249.557 | 95.77 |
|
||
| ^1Ag | 2 | 0.9745424 | 26.51865 | 213887.326 | 95.07 |
|
||
| ^1Ag | 3 | 1.0944456 | 29.78138 | 240203.049 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8079239 | 21.98473 | 177318.797 | 99.34 |
|
||
| ^3Ag | 2 | 0.9576454 | 26.05886 | 210178.870 | 98.54 |
|
||
| ^3Ag | 3 | 1.0117701 | 27.53167 | 222057.877 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 |
|
||
| ^1B3u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 |
|
||
| ^1B3u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 |
|
||
| ^3B3u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 |
|
||
| ^3B3u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 |
|
||
| ^1B2u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 |
|
||
| ^1B2u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 |
|
||
| ^3B2u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 |
|
||
| ^3B2u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1140160 | 30.31392 | 244498.259 | 96.65 |
|
||
| ^1B1g | 2 | 1.1172846 | 30.40286 | 245215.617 | 96.59 |
|
||
| ^1B1g | 3 | 1.1766654 | 32.01869 | 258248.204 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0916649 | 29.70571 | 239592.742 | 99.11 |
|
||
| ^3B1g | 2 | 1.1184335 | 30.43412 | 245467.777 | 98.99 |
|
||
| ^3B1g | 3 | 1.1487064 | 31.25789 | 252111.908 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7782929 | 21.17843 | 170815.537 | 96.77 |
|
||
| ^1B1u | 2 | 0.8636336 | 23.50067 | 189545.666 | 95.82 |
|
||
| ^1B1u | 3 | 0.9250526 | 25.17196 | 203025.574 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6929294 | 18.85557 | 152080.420 | 99.48 |
|
||
| ^3B1u | 2 | 0.7365581 | 20.04276 | 161655.807 | 99.44 |
|
||
| ^3B1u | 3 | 0.8054465 | 21.91731 | 176775.071 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 |
|
||
| ^1B2g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 |
|
||
| ^1B2g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 |
|
||
| ^3B2g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 |
|
||
| ^3B2g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 |
|
||
| ^1B3g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 |
|
||
| ^1B3g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 |
|
||
| ^3B3g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 |
|
||
| ^3B3g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7732618 | 21.04152 | 169711.337 | 97.93 |
|
||
| ^1Au | 2 | 0.7782929 | 21.17843 | 170815.537 | 96.77 |
|
||
| ^1Au | 3 | 1.3460830 | 36.62878 | 295431.078 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7365575 | 20.04275 | 161655.688 | 99.44 |
|
||
| ^3Au | 2 | 0.7664248 | 20.85548 | 168210.806 | 99.03 |
|
||
| ^3Au | 3 | 1.1735886 | 31.93497 | 257572.915 | 2.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3552129258
|
||
2 ^1Ag -107.2839620043
|
||
3 ^1Ag -107.1640587472
|
||
1 ^3Ag -107.4505804855
|
||
2 ^3Ag -107.3008589766
|
||
3 ^3Ag -107.2467342375
|
||
1 ^1B3u -107.6087348923
|
||
2 ^1B3u -107.3318795903
|
||
3 ^1B3u -107.0929220532
|
||
1 ^3B3u -107.7113257536
|
||
2 ^3B3u -107.3597142551
|
||
3 ^3B3u -107.1145158514
|
||
1 ^1B2u -107.6087348923
|
||
2 ^1B2u -107.3318795903
|
||
3 ^1B2u -107.0929220532
|
||
1 ^3B2u -107.7113257536
|
||
2 ^3B2u -107.3597142551
|
||
3 ^3B2u -107.1145158514
|
||
1 ^1B1g -107.1444883306
|
||
2 ^1B1g -107.1412198100
|
||
3 ^1B1g -107.0818389741
|
||
1 ^3B1g -107.1668395136
|
||
2 ^3B1g -107.1400708839
|
||
3 ^3B1g -107.1097979924
|
||
1 ^1B1u -107.4802115182
|
||
2 ^1B1u -107.3948707701
|
||
3 ^1B1u -107.3334517918
|
||
1 ^3B1u -107.5655749947
|
||
2 ^3B1u -107.5219463216
|
||
3 ^3B1u -107.4530578840
|
||
1 ^1B2g -107.6592262907
|
||
2 ^1B2g -107.3255549036
|
||
3 ^1B2g -107.1590084407
|
||
1 ^3B2g -107.7222225183
|
||
2 ^3B2g -107.3405572589
|
||
3 ^3B2g -107.1730246908
|
||
1 ^1B3g -107.6592262907
|
||
2 ^1B3g -107.3255549036
|
||
3 ^1B3g -107.1590084407
|
||
1 ^3B3g -107.7222225183
|
||
2 ^3B3g -107.3405572589
|
||
3 ^3B3g -107.1730246908
|
||
1 ^1Au -107.4852426223
|
||
2 ^1Au -107.4802115180
|
||
3 ^1Au -106.9124213328
|
||
1 ^3Au -107.5219468620
|
||
2 ^3Au -107.4920795471
|
||
3 ^3Au -107.0849158134
|
||
|
||
|
||
Total SCF energy: -108.0082895335
|
||
Total RSTAR energy: -108.2585043786
|
||
Total CC3 energy: -108.2636336690
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9035058 | 24.58564 | 198296.592 | 95.08 |
|
||
| ^1Ag | 2 | 0.9749536 | 26.52984 | 213977.582 | 93.99 |
|
||
| ^1Ag | 3 | 1.0931687 | 29.74663 | 239922.791 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8083834 | 21.99723 | 177419.641 | 99.26 |
|
||
| ^3Ag | 2 | 0.9586087 | 26.08507 | 210390.293 | 98.22 |
|
||
| ^3Ag | 3 | 1.0113167 | 27.51933 | 221958.356 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 |
|
||
| ^1B3u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 |
|
||
| ^1B3u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 |
|
||
| ^3B3u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 |
|
||
| ^3B3u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 |
|
||
| ^1B2u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 |
|
||
| ^1B2u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 |
|
||
| ^3B2u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 |
|
||
| ^3B2u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1033831 | 30.02458 | 242164.605 | 0.59 |
|
||
| ^1B1g | 2 | 1.1118702 | 30.25553 | 244027.295 | 96.11 |
|
||
| ^1B1g | 3 | 1.1151742 | 30.34543 | 244752.449 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0744374 | 29.23693 | 235811.753 | 0.06 |
|
||
| ^3B1g | 2 | 1.0897870 | 29.65461 | 239180.594 | 98.98 |
|
||
| ^3B1g | 3 | 1.1162533 | 30.37480 | 244989.287 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7761407 | 21.11986 | 170343.196 | 96.23 |
|
||
| ^1B1u | 2 | 0.8631413 | 23.48727 | 189437.624 | 95.18 |
|
||
| ^1B1u | 3 | 0.9214915 | 25.07506 | 202243.999 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6931569 | 18.86176 | 152130.344 | 99.43 |
|
||
| ^3B1u | 2 | 0.7362727 | 20.03500 | 161593.172 | 99.38 |
|
||
| ^3B1u | 3 | 0.8054618 | 21.91773 | 176778.427 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 |
|
||
| ^1B2g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 |
|
||
| ^1B2g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 |
|
||
| ^3B2g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 |
|
||
| ^3B2g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 |
|
||
| ^1B3g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 |
|
||
| ^1B3g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 |
|
||
| ^3B3g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 |
|
||
| ^3B3g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7722463 | 21.01389 | 169488.476 | 97.75 |
|
||
| ^1Au | 2 | 0.7761409 | 21.11987 | 170343.243 | 96.23 |
|
||
| ^1Au | 3 | 1.2604325 | 34.29811 | 276632.950 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7362601 | 20.03466 | 161590.408 | 99.38 |
|
||
| ^3Au | 2 | 0.7640304 | 20.79032 | 167685.286 | 98.86 |
|
||
| ^3Au | 3 | 1.1023610 | 29.99677 | 241940.273 | 1.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.3601279101
|
||
2 ^1Ag -107.2886800616
|
||
3 ^1Ag -107.1704649901
|
||
1 ^3Ag -107.4552502955
|
||
2 ^3Ag -107.3050249525
|
||
3 ^3Ag -107.2523169792
|
||
1 ^1B3u -107.6138959416
|
||
2 ^1B3u -107.3366514143
|
||
3 ^1B3u -107.1008640218
|
||
1 ^3B3u -107.7157468978
|
||
2 ^3B3u -107.3642956328
|
||
3 ^3B3u -107.1219147300
|
||
1 ^1B2u -107.6138959416
|
||
2 ^1B2u -107.3366514143
|
||
3 ^1B2u -107.1008640218
|
||
1 ^3B2u -107.7157468978
|
||
2 ^3B2u -107.3642956328
|
||
3 ^3B2u -107.1219147300
|
||
1 ^1B1g -107.1602505310
|
||
2 ^1B1g -107.1517634927
|
||
3 ^1B1g -107.1484594453
|
||
1 ^3B1g -107.1891962543
|
||
2 ^3B1g -107.1738466885
|
||
3 ^3B1g -107.1473803346
|
||
1 ^1B1u -107.4874929544
|
||
2 ^1B1u -107.4004923354
|
||
3 ^1B1u -107.3421421962
|
||
1 ^3B1u -107.5704768125
|
||
2 ^3B1u -107.5273609971
|
||
3 ^3B1u -107.4581718848
|
||
1 ^1B2g -107.6637225813
|
||
2 ^1B2g -107.3300090551
|
||
3 ^1B2g -107.1667536713
|
||
1 ^3B2g -107.7269546993
|
||
2 ^3B2g -107.3450338387
|
||
3 ^3B2g -107.1800979901
|
||
1 ^1B3g -107.6637225813
|
||
2 ^1B3g -107.3300090551
|
||
3 ^1B3g -107.1667536713
|
||
1 ^3B3g -107.7269546993
|
||
2 ^3B3g -107.3450338387
|
||
3 ^3B3g -107.1800979901
|
||
1 ^1Au -107.4913873454
|
||
2 ^1Au -107.4874927389
|
||
3 ^1Au -107.0032011934
|
||
1 ^3Au -107.5273735899
|
||
2 ^3Au -107.4996032800
|
||
3 ^3Au -107.1612726647
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1102.567 223.629
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:35 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 minutes 23 seconds
|
||
Total wall time used in DALTON: 3 minutes 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:29:35 2019
|
||
Host name : nazare079.cluster
|